confere nce hall plantacc2008.sjtu.edu.cn/programme.pdf · programme timetable of tacc2008, sep. 23...

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Programme

Timetable of TACC2008, Sep. 23 - 27, Shanghai, China

Time Event Location

22

Monday

Full Day Registration Prefunction Area 1

Afternoon 16:30 – 18:00 Hongcam's Supplier workshop New Century Hall

Evening 20:15 - 22:10 Hongcam's Supplier workshop New Century Hall

23

Tuesday

Morning

08:00 – 08:30 Opening Ceremony New Century Hall

08:30 - 11:50 1. Keynote lecture: Rudy Marcus;

2. Plenary Sessions: P23-01, P23-02 New Century Hall

Afternoon 14:00 - 18:05 Plenary Sessions: P23-03, P23-04 New Century Hall

Evening 19:00 - 21:00 SYBYL8.0，new software new targets,

Tri- Biotech, Inc. New Century Hall

24

Wednesday

Morning 08:00 - 11:50 Plenary Sessions: P24-01, P24-02 New Century Hall

Afternoon 14:00 - 18:05 Parallel Sessions * (See below)

Evening 19:00 - 21:00 Poster Session 01

Author's Workshop (simultaneous) New Century Hall

25

Thursday

Morning 08:00 - 11:50 1. Keynote lecture: Martin Karplus

2. Plenary Session: P25-01, P25-02 New Century Hall

Afternoon 14:00 - 18:05 Plenary Session: P25-03, P25-04 New Century Hall

Evening 19:00 - 21:00 Banquet New Century Hall

26

Friday

Morning 08:00 - 11:50 Plenary Sessions: P26-01, P26-02 New Century Hall


Evening 19:00 - 21:00 Poster Session 02 New Century Hall

27

Saturday

Morning 08:00 - 11:50 Parallel Sessions * (See below)


Evening 19:00 - 21:00 -------

Place for parallel sessions:

ES (Electronic structure) New Century Hall - 1

SM (Statistical Mechanics and Multi-scale Issues) New Century Hall - 2

BIO (Bioformatics and Biochemistry) New Century Hall - 3

MN (Materials and Nano) Virtue Hall / Generosity Hall

CD (Cheminformatics and Drug Design) Harmony Hall

EV (Chemical Modelling for a Sustainable Environment) Honour Hall

Hongcam's Supplier workshop

Time: September 22, 2008 (Register Day) Location: New Century Hall Timetable: Section 1 16:30‐18:00 1. 16:30‐16:50 HyperChem and the Future of Molecular Modeling

by Neil S. Ostlund. 2. 16:50‐17:10 Dawning's Solution in Computional Chemistry

by Chongshan Zhao 3. 17:10‐17:40 GRIP docking: A Simple and Fast Docking Method

by Subhash Ajmani, PhD 4. 17:40‐18:00 The MOLCAS package: A platform for application and development of ab inito methods.

by Roland Lindh Section 2 20:15‐22:10 Topic: Introducing ADF2008 seminar (The Amsterdam Density Functional program) 1. 20:15‐21:05 Historical overview of ADF and applications in spectroscopy and reaction chemistry

by Prof. E.J. Baerends (Vrije Universiteit Amsterdam)

21:05‐21:20 Coffee break 2. 21:20‐21:55 New features in ADF2008 and short GUI demonstration

by Dr. S.J.A. van Gisbergen (CEO of Scientific Computing & Modelling)

21:55‐22:10 Questions and Answers

Timetable

Timetable ‐ Keynote and Plenary

Sep. 23 Tuesday

Keynot & Plenary P23-01, Chair: Wei, Dongqing

8:00 - 8:30 Opening Ceremony

Keynote Lecture Abst. No.

8:30 - 9:10 Rudy Marcus Experiment-motivated theoretical studies of reaction rates:'on water' organic

reactions, isotope fractionation and single-molecule fluctuations KN001

Plenary Lectures Abst. No.

9:10 - 9:40 Li, Yixue Functional classification of small molecules by gene expression module based

similarity search PL001

9:40 - 10:10 Salahub, Dennis Quantum mechanics and molecular mechanics: could they/should they play a key

role in systems biology? What’s possible? What’s not? PL002

10:10 - 10:20 Coffee Break

Plenary Lecture P23-02, Chair: Hynes, James T

10:20 - 10:50 Blum, Lesser A New Analytical Theory For Real Electrolytes: The Extended Soft Binding Mean

Spherical Approximation (ESBIMSA. PL003

10:50 - 11:20 Yang, Weitao Ab Initio QM/MM Minimum Free Energy Path for Chemical Reactions in Enzymes and

in Solution PL004

11:20 - 11:50 Hirst, Jonathan D. Computing spectroscopic observables from protein simulations PL005

11:50 - 14:00 Lunch

Plenary Lecture P23-03, Chair: Peslherbe, Gilles

14:00 - 14:25 Helgaker, Trvgue New techniques of self-consistent field theory PL034

14:25 - 14:50 Clementi, Enrico From Atomic and Molecular Orbitals to Chemical Orbitals. PL007

14:50 - 15:15 Van der Avoird Ab initio intermolecular force fields spectroscopically validated: state of the art PL008

15:15 - 15:40 Friesner, Richard A. High Resolution Modeling of Protein Structure and Protein-Ligand Interactions PL009


Plenary Lecture P23-04, Chair: Salahub, Dennis

16:00 - 16:25 Gerber, Benny Anharmonic Vibrations of Biological Molecules:

Quantum Algorithms and Spectroscopic Applications PL010

16:25 - 16:50 Brooks, Bemard Multi-scale Methods for Macromolecular Systems in Computational Biophysics PL011

16:50 - 17:15 Frenking, Gernot Direct Estimate of Conjugation, Hyperconjugation and Aromaticity with the EDA

Method PL026

17:15 - 17:40 Bryant, Stephen PubChem and the NIH Molecular Libraries Project PL013

17:40 - 18:05 Werner,

Hans-Joachim Recent advances in local and explicit electron correlation methods PL014

Sep. 24 Wednesday

Plenary Lecture P24-01, Chair: Blum, Lesser

8:00 - 8:25 Wei, Dong-Qing Structure Bioinformatics, TCM Databases, and Personalized Drug Design PL015

8:25 - 8:50 Parrinello, Michelle Large Scale Motions in Proteins PL016

8:50 - 9:15 Van Gunsteren,

Wilfred F. Computer simulation of biomolecular systems: where do we stand ? PL017

9:15 - 9:40 Voth, Gregory A. Systematic Coarse-graining of Biomolecular Systems PL018


Plenary Lecture P24-02, Chair: Li, Shuhua

9:50 - 10:15 Hobza, Pavel Accurate interaction energies of building blocks of biomacromolecules: quantum

chemical study PL019

10:15 - 10:40 Smith, Jeremy Computer Simulation of Protein Dynamics PL020

10:40 - 11:05 Thiel, Walter QM/MM Studies of Enzymes PL021

11:05 - 11:30 Iñaki Tuñón Dynamical Effects in Enzyme Catalysis. An Analysis of the Chalcone Isomerase

Catalyzed Reaction PL022

11:30 - 11:55 Whangbo, Mike.H Effects of Spin-Orbit coupling on Magnetic Properties of Discrete and Extended

Magnetic Systems PL023

Sep. 25 Thursday

Keynote and Plenary Lecture P25-01, Chair: Guo, Hong

Keynote Lecture

8:00 - 8:40 Karplus, Martin How Biomolecular Motors Work: Insights from Simulations KN002

Plenary Lectures

8:40 - 9:10 Patey, Gren Structural and Dynamical Properties of Ionic Liquids: Influences of Ion Size Disparity

and Charge Location PL024

9:10 - 9:35 Wang, Alex Orbital-Corrected Orbital-Free Density Functional Theory PL025

9:35 - 10:00 Bagchi, Biman Anomalous Dynamics of Water in Bulk Liquid and in Hydration Layer of Proteins and

DNA PL040


Plenary Lecture P25-02, Chair: Gao Jiali

10:10 - 10:35 Guo, Hong Narrowing the gap in understanding protein structure and function through computer

simulations PL027

10:35 - 11:00 Luzar, Alenka Nanoscale solvation in electric field PL028

11:00 - 11:25 Kato, Shigeki Free Energy Surfaces and Dynamics of Chemical Reactions in Solution and

Biological Systems PL029

11:25 - 11:50 Roos, Björn Multiconfigurational Quantum Chemistry - the state of the art PL030

11:50 - 12:15 Patel, Sandeep Non-Additive Electrostatic Force Fields for Biomolecules: Development and

Application of Charge Equilibration Models PL031

Plenary Lecture P25-03, Chair: Yang, Weitao

14:00 - 14:25 Kim, Kwang S. Quantum Conductance of Subnanowires, Negative Differential Resistance of

Molecular Wires, and Super-gnetoresistance of Graphene Nanoribbon Devices PL032

14:25 - 14:50 Hase, William L. Direct Dynamics Simulations of Post-Transition State Dynamics PL033

14:50 - 15:15 Liu, Wenjian New Generation Relativistic Electronic Structure Theory PL006

15:15 - 15:40 Hirata, Fumio Molecular Recognition Realized by the Statistical Mechanics Theory of Liquids PL035


Plenary Lecture P25-04, Chair: Hirst, Jonathan

16:00 - 16:25 Hirao, Kimihiko Towards Linear-Scaling Hybrid DFT PL036

16:25 - 16:50 Piecuch, Piotr Renormalized Coupled-Cluster Methods: Theoretical Foundations and Extension to

Open-Shell and Large Systems PL037

16:50 - 17:15 Pulay, Peter Efficient ab initio Monte Carlo simulations of molecules in solution PL038

17:15 - 17:40 Raghavachari,

Krisahnan QM ⁄ QM Electronic Embedding Models for Materials Chemistry PL039

17:40 - 18:05 Mukamel, Shaul PL012

Sep. 26 Friday

Plenary Lecture P26-01, Chair: Liu, Wenjian

8:00 - 8:25 Kim, Hyung Chemical Reactions in Room-Temperature Ionic Liquids PL041

8:25 - 8:50 Ohmine, Iwao Water Dynamics; Fluctuations, Phase-Transitions and Reactions PL042

8:50 - 9:15 Tobias, Doug Simulation Studies of Heterogeneous Atmospheric Chemical Processes PL043

9:15 - 9:40 Szalewicz Krzysztof Recent progress in theory of intermolecular forces PL044


Plenary Lecture P26-02, Chair: Kim, Hyung

9:50 - 10:15 Raghava, Gajendra Importance and Application of “Computational Resources for Drug Discovery”

Plateform PL045

10:15 - 10:40 Cui, Qiang O, Proton(s), Where Art Thou? PL046

10:40 - 11:05 Ernzerhof, Matthias Simple models for the description of molecular conductors PL047

11:05 - 11:30 Burghardt, Irene Ultrafast Electronic Processes at Organic Semiconductor Junctions: A

Molecular-Level, Quantum-Dynamical Perspective PL048

11:30 - 11:55 Pomes, Regis Theoretical Studies of Proton Translocation in Membrane Proteins PL049

Timetable ‐ Invited Talk and Oral Session

1. Electronic Structure

Sep. 24 Wednesday - Electronic Structure

Oral session O24-ES01, Chair: Bian,Wensheng

14:00 - 14:20 Hoffmann, Mark New Developments in Computationally Efficient Generalized Van Vleck Perturbation

Theory IN-ES001

14:20 - 14:40 Li, Shuhua Block correlated coupled cluster theory for bond breaking potential energy surfaces IN-ES002

14:40 - 15:00 Allen, Wesley Methodological Advances in State-Specific Multireference Coupled Cluster Theory.

Applications to Benzynes, Antiaromatics, Novel Carbenes, and Benchmark SystemsIN-ES003

15:00 - 15:20 Kallay, Mihaly Theory and applications of perturbative coupled-cluster methods. IN-ES004

15:20 - 15:40 Van Gisbergen, Stan New developments in the Amsterdam Density Functional (ADF) program suite IN-ES005


Oral session O24-ES02, Chair: Gerber, Benny

16:00 - 16:20 Garcia-Cervera,Carl

os J

A Linear Scaling Subspace Iteration Algorithm with Optimally Localized Wave

Functions for Kohn-Sham Density-Functional Theory IN-ES006

16:20 - 16:40 Jacek Korchowiec Elongation cutoff technique: an efficient sparse matrix algebra approach to linear

scaling OR-ES007

16:40 - 17:00 Bian,Wensheng A scheme with combination of methods: Highly efficient quantum calculations of

acetylene-vinylidene isomerization in full-dimensionalitya IN-ES008

17:00 - 17:20 Varandas, Antonio Toward High-Accuracy Ab Initio Potentials At Low Cost IN-ES009

17:20 - 17:40 HADA, Masahiko An Endeavor at Constructing an Accurate Two-Component Relativistic Method for

Heavy and Super-Heavy Elements IN-ES010

Sep. 26 Friday - Electronic Structure

Oral session O26-ES03, Chair: Ramasami,Ponnadurai

14:00 - 14:20 Crawford, Daniel Chiroptical Response and Local Correlation IN-ES011

14:20 - 14:40 Cortona, Pietro New correlation functionals in DFT: theory and New correlation functionals in DFT:

theory and tests IN-ES012

14:40 - 15:00 Filatov, Michael Static Electron Correlation in Molecules: Spin-restricted Density Functional Approach IN-ES013

15:00 - 15:20 Geerlings, Paul Conceptual DFT : Redox Reactions Revisited IN-ES014

15:20 - 15:40 Goerling, Andreas Solving longstanding problems in DFT with orbital-dependent functionals IN-ES015


Oral session O26-ES04, Chair: Geerlings, Paul

16:00 - 16:20 Wesolowski,

Tomasz

Localized electronic excitations in condensed phase from orbital-free embedding

calculations IN-ES016

16:20 - 16:40 Stavros C. Farantos Interpreting Molecular Vibrational Spectra By Periodic Orbits OR-ES017

16:40 - 17:00 Lindh, Roland New developments of the Cholesky Decomposition technique in Quantum Chemistry IN-ES018

17:00 - 17:20 Althorpe,Stuart C Quantum dynamics at conical intersections IN-ES019

17:20 - 17:40 Baerends, Evert Jan Excitation energies with time-dependent density matrix functional theory IN-ES024

Sep. 27 Saturday- Electronic Structure

Oral session O27-ES01, Chair: Xu, Xin

8:00 - 8:20 Hirata, So Toward exact numerical solutions of the nonrelativistic Schrödinger equation of

polyatomic molecules IN-ES021

8:20 - 8:40 Hoggan, Philip Sturmian exponential type orbitals and geminals for structure, properties and electron

correlation IN-ES022

8:40 - 9:00 Kobayashi, Masato Divide-and-conquer electronic structure method: Extension to post-HF correlation

theories IN-ES023

9:00 - 9:20 Sun, Zhigang New Development of Tri-atomic State‐to‐state Reaction Scattering Calculation Using

Time‐dependent Wave Packet Method OR-ES020

9:20 - 9:40 Chan, Garnet Ab-initio Density Matrix Renormalization Group and Tensor Network wavefunctions IN-ES025


Oral session O27-ES02, Chair: Li, Shuhua

10:00 - 10:20 Moszynski, Robert Relativistic and qed treatment of long-range resonant interactions between like atoms IN-ES026

10:20 - 10:40 Glushkov,Alexander Relativistic quantum chemistry of heavy elements, hadronic atoms and heavy ions

collisions OR-ES027

10:40 - 11:00 Cremer, Dieter Relativistic Methods Based on the Regular Approximation and the Normalized

limination of the Small Component Application to Mercury Bonding IN-ES028

11:00 - 11:20 Rassolov,Vitaly Stable long-time semiclassical description of zero-point energy in high-dimensional

molecular systems IN-ES029

11:20 - 11:40 Chen, Feiwu IN-ES030

Oral session O27-ES03, Chair: Hoggan,Philip

14:00 - 14:20 Wu, Wei VBPT2: A Valence Bond Method that Incorporates Perturbation Theory IN-ES031

14:20 - 14:40 Eliav, Ephraim Benchmark calculations of exited states in heavy elements compounds: new

strategies and results IN-ES032

14:40 - 15:00 Lischka, Hans Why multireference approaches: biradicals, excited states and nonadiabatic

photodynamics IN-ES033

15:00 - 15:20 Nakata, Maho The Reduced Density Matrix Method: Application Of T20 N-representability Condition

and Development of Highly Accurate Solver IN-ES034

15:20 - 15:40 Yañez, Manuel Resonance Assisted Hydrogen Bonds: myth or reality? IN-ES035


Oral session O27-ES04, Chair: Wei, Wu

16:00 - 16:20 Coogan,Anthony Proposal of a Communications Theory of Quantum Mechanics. OR-ES036

16:20 - 16:40 Kong, Jing Faster DFT with mrXC IN-ES037

16:40 - 17:00 Xu, Xin Extending the applicability of B3LYP IN-ES038

17:00 - 17:20 Yao, Shuwen Local Reactivity Index Deduced from Mocular Orbitals works in Reactivity Prediction OR-ES039

17:20 - 17:40 Lin, I-Chun Improving the predictions of noncovalent interactions in DFT with atom-centered

potentials IN-ES040

2. Statistical Mechanics and Multiscale Issues

Sep. 24 Wednesday - Statistical Mechanics and Multi-scale Issues

Oral session O24-SM01, Chair: Sun, Huai

14:00 - 14:20 Podeszwa,Rafal Accurate First Principles Intermolecular Potentials in Modeling of Molecular Crystals IN-SM011

14:20 - 14:40 Bichoutskaia, Elena Multiscale modelling of carbon based nanomaterials: fundamentals and applications

to nanoelectronics IN-SM002

14:40 - 15:00 Dupuis, Michel Proton Transport in Polymeric Membranes: Insights from Atomistic Simulations and

Electronic Structure Computations IN-SM003

15:00 - 15:20 Elstner, Marcus Investigation of proton transfer events and optical properties of the light driven proton

pump Bacteriorhodopsin using multi-scale QM/MM methods IN-SM004

15:20 - 15:40 Guenza,Marina Structural and Dynamical Coarse Graining of Macromolecular Systems IN-SM005


Oral session O24-SM02, Chair: Wesolowski, Tomasz A.

16:00 - 16:20 Li Shenmin The Mixed Quantum Classical Molecular Dynamics Study of Diatomic Molecule

Vibrational Frequency Shifts in Nano-Confined Solvent IN-SM006

16:20 - 16:40 Shigeta, Yasuteru Quantum Dynamics in terms of Cumulant OR-SM007

16:40 - 17:00 Ten-no, Seiichiro Accurate QM/MM hierarchies for solvation and enzymes IN-SM008

17:00 - 17:20 Martyna,Glenn J Using novel methodology, parallel algorithms and computer simulation to probe

biophysical, materials and chemical systems IN-SM009

17:20 - 17:40 Pittner, Jiri Efficient techniques for non-adiabatic molecular dynamics IN-SM010

Sep. 26 Friday - Statistical Mechanics and Multi-scale Issues

Oral session O26-SM03, Chair: Yu, Yangxin

14:00 - 14:20 Gao, Yiqin Integrated Temperature enhanced Sampling (ITS) method Simulation Results on

water/air Interfaces IN-SM001

14:20 - 14:40 Kalia, Rajiv Multimillion-to-billion atom molecular dynamics simulations of shear deformation,

fracture and nanoindentation in silica glass IN-SM012

14:40 - 15:00 Ma, Jianpeng Novel Empirical Potential Functions and Monte Carlo Sampling Techniques IN-SM013

15:00 - 15:20 Hou, Zhonghuai Nonlinear Dynamics and Nonequilibrium Thermodynamics in Mesoscopic chemical

Systems IN-SM014

15:20 - 15:40 Naidoo, Kevin J. Developing a Reliable Semi-Empirical QM/MD Treatment of Carbohydrates for

investigating Multidimensional Reaction Surfaces IN-SM015


Oral session O26-SM04, Chair: Rajiv K. Kalia

16:00 - 16:20 Lee, Sangyoub Theory of Non-Markovian Rate Processes IN-SM016

16:20 - 16:40 Karttunen, Mikko Dynamics and self-assembly of peptides and lipid-like molecules. New paradigm for

lipid diffusion IN-SM017

16:40 - 17:00 Nakai, Hiromi Acceleration of SCF convergence in ab initio direct molecular dynamics simulations IN-SM018

17:00 - 17:20 Kobryn, Alexander

E. Molecular theory of slip boundary conditions in nanofluidics OR-SM019

17:20 - 17:40 Yamazaki, Takeshi Multiple Scale Modeling of Supramolecular Architectures in Solution by 3D molecular

theory of solvation OR-SM020

Sep. 27 Saturday - Statistical Mechanics and Multi-scale Issues

Oral session O27-SM01, Chair: Podeszwa,Rafal

8:00 - 8:20 Klamt, Andreas COSMO-RS: From Quantum Chemistry to Fluid Phase Thermodynamics IN-SM021

8:20 - 8:40 Rayez, Jean-Claude On simple semi-classical tools to improve the capability of classical mechanics to

describe molecular scattering processes IN-SM022

8:40 - 9:00 Xu, Ruixue Exact reduced density matrix dynamics and the application to electron transfer

reactions IN-SM023

9:00 - 9:20 Porter, Richard The Quantum Field Theory of Molecular Ensembles OR-SM024

9:20 - 9:40 Yang, Zhongzhi Developing ABEEM fluctuating charge force field for proteins IN-SM025


Oral session O27-SM02, Chair: Yang, Zhongzhi

10:00 - 10:20 Fang, Haiping Dynamics of single-file water chains inside nanoscale channels: physics, biological

significance and applications IN-SM026

10:20 - 10:40 Mark, Alan E. Simulating self-organization in Biomolecular systems IN-SM027

10:40 - 11:00 Gavrilenko, Vladimir Optical Properties of Molecular Aggregates and Conjugated Polymers from First

Principles IN-SM028

11:00 - 11:20 Praprotnik,Matej Adaptive Resolution Molecular Dynamics Simulation IN-SM029

11:20 - 11:40 Julius Su Simulation of large-scale excited electron dynamics OR-SM030

Oral session O27-SM03, Chair: Fang, Haiping

14:00 - 14:20 Li, Yigui Study on Non-primitive Mean Spherical Approximation (MSA) to Real Aqueous

Electrolyte Solutions IN-SM031

14:20 - 14:40 Yu, Yang-Xin Molecular Dynamics Simulation on the Structural and Thermodynamic Properties of

DNA-Electrolyte Solutions OR-SM032

14:40 - 15:00 Li, Xuejin Dissipative Particle Dynamics Simulations of Shapes Transformations of Membrane

Vesicles from Amphiphilic Triblock Copolymers OR-SM033

15:00 - 15:20 CHAN, Kwong-Yu Probing Dynamics and Impedance of Inhomogeneous Electrolytes with

Alternating-Current Non-Eequilibrium Molecular Dynamics (AC-NEMD) Simulations IN-SM034

15:20 - 15:40 Piquemal,Jean-Philip Progress towards quantitative molecular modelling: development of new generation

force fields. OR-SM035


Oral session O27-SM04, Chair: CHAN, Kwong-Yu

16:00 - 16:20 Christ, Clara D. Multiple free energies from a single simulation: Extending enveloping distribution

sampling to non-overlapping phase-space distributions OR-SM036

16:20 - 16:40 Sun, Huai Molecular Simulation of Solubility and Diffusion of Water in Polymer Electrolyte

Membranes IN-SM037

16:40 - 17:00 Wang, Renxiao IN-SM038

17:00 - 17:20 Gagliardi, Laura IN-SM039

17:20 - 17:40 Görling, Andreas IN-SM040

3. Bioformatics and Biochemistry

Sep. 24 Wednesday - Bioformatics and Biochemistry

Oral session O24-BIO01, Chair: Zhang, John

14:00 - 14:20 Gao, Jiali Combined QM/MM studies of enzymatic reactions IN-BIO001

14:20 - 14:40 Jansen, Georg Stacking interactions in DNA from the combined density functional theory and

symmetry-adapted perturbation theory approach IN-BIO002

14:40 - 15:00 Holthausen, Max C. Bioinorganic Models for Dinuclear Copper Proteins: Aliphatic and Aromatic

Hydroxylation from a Quantum Chemical Point of View IN-BIO003

15:00 - 15:20 Shurki, Avital Hybrid ab initio Valence Bond / Molecular Mechanics (VB/MM), A New Method for

Calculating Biochemical Systems IN-BIO004

15:20 - 15:40 Sherrill, David Noncovalent Interactions in Extended Systems IN-BIO005


Oral session O24-BIO02, Chair: Sherrill, David

16:00 - 16:20 Lambert,

Jean-François Amino acids organisation at inorganic oxides interfaces IN-BIO006

16:20 - 16:40 Thachuk, Mark Dissociation of Charged Protein Complexes in the Gas Phase IN-BIO007

16:40 - 17:00 Smith, Brian Modelling interactions between proteins and peptides: applications in the study of

pain and toxins. IN-BIO008

17:00 - 17:20 Xu, Jiancong Insights into the Association and Interaction of Cohesin-dockerin Complex in

Cellulosome Assembly OR-BIO009

17:20 - 17:40 Gräter, Frauke How nature designed protein mechanical response IN-BIO010

17:40 – 18:00 Chen, Su-Shing Interaction dynamics at different levels: proteins, ligands and ion-channels IN-BIO030

Sep. 26 Friday - Bioformatics and Biochemistry

Oral session O26-BIO03, Chair: Smith Brian

14:00 - 14:20 Marrink,

Siewert-Jan Fascinating Vesicles IN-BIO011

14:20 - 14:40 Jiang,Jianwen Molecular Theory and Simulation for Biochemical Reactions in Crowded Environment OR-BIO012

14:40 - 15:00 Wei, Chaochun

Measuring the impact of genomic sequence variations on gene structure variations

and its application to the association study of genomic sequences and their disease

susceptibility

OR-BIO013

15:00 - 15:20 Rothstein,Stuart M Do point mutations evoke disperse entropic changes throughout a protein domain? IN-BIO014

15:20 - 15:40 Paci,Emanuele Forcing proteins to unfold: simulation, theory and experiment. IN-BIO015


Oral session O26-BIO04, Chair: Chen, Haifeng

16:00 - 16:20 Lazaridis , Themis Insights from implicit solvent models: coiled-coils and protein-membrane interactions IN-BIO016

16:20 - 16:40 Liu, Qi Inferring transcriptional regulatory network from ChIP-chip and knock-out data OR-BIO017

16:40 - 17:00 Moliner, Vicent Theoretical design of new biological catalysts OR-BIO018

17:00 - 17:20 Wang, Wen Origin and Evolution of Genetic Novelties IN-BIO019

17:20 - 17:40 Kamiya,

Katsumasa A Novel Proton Transfer through Peptide Groups in Proteins IN-BIO020

Sep. 27 Saturday - Bioformatics and Biochemistry

Oral session O27-BIO01, Chair: Chen, Su-shing

8:00 - 8:20 Stewart, James Calculation of Accurate Protein Geometries using PM6 and X-ray structures IN-BIO021

8:20 - 8:40 Gwaltney, Steven Substrate Specificity in Carboxylesterate Binding OR-BIO022

8:40 - 9:00 Yang, Wei IN-BIO023

9:00 - 9:20 Abad, Enrique A novel rate theory approach to transport in ion channels OR-BIO024

9:20 - 9:40 Tanaka, Shigenori Applications of the Fragment Molecular Orbital Method to Biomolecular Systems IN-BIO025


Oral session O27-BIO02, Chair: Shigenori Tanaka

10:00 - 10:20 Reuter,Nathalie Human Neutrophil Elastase and Proteinase 3: so similar yet so different IN-BIO026

10:20 - 10:40 Shubhra Ghosh

Dastidar Interrupting the MDM2-p53 interface with high affinity: Computational studies OR-BIO027

10:40 - 11:00 Dashti, Hesam T. Applying Recurrent Artificial Neural Networks to Conventional Motif Discovery

Problem OR-BIO028

11:00 - 11:20 Stacklies, Wolfram Force propagation from molecular dynamics simulations reveals sparse

mechanical network in proteins OR-BIO029

11:20 - 11:40

Oral session O27-BIO03, Chair: Gwaltney, Steven

14:00 - 14:20 Huang,Xur Computational Exploration of Conformational Transition Pathway in the Allosteric

Process of Calcium-induced Recoverin OR-BIO031

14:20 - 14:40 Shen, Yong A QM/MM Investigation of the Catalytic Mechanism of the Ferrochelatase OR-BIO032

14:40 - 15:00 Han, Keli IN-BIO033

15:00 - 15:20 Chen, Haifeng Insight into the Misfolding Mechanism of Amyloid Fibril OR-BIO034

15:20 - 15:40 Wang, Cunxin Study on protein-protein interaction and recognition by molecular docking OR-BIO035


Oral session O27-BIO04, Chair: Han, Keli

16:00 - 16:20 Dunbrack, Roland Statistical analysis of protein structures: electron density, conformational analysis,

and protein-protein interfaces IN-BIO036

16:20 - 16:40 Wang, Dongqi A QM/MM Study of the First Proton Transfer in the Catalytic Cycle of Cytochrome

P450cam and Its Mutant D251N OR-BIO037

16:40 - 17:00 Wang, Zhuo Exploring photosynthesis evolution by comparative analysis of metabolic networks

between chloroplasts and photosynthetic bacteria OR-BIO038

17:00 - 17:20 Duan, Yong IN-BIO039

17:20 - 17:40 Carloni, Paolo IN-BIO040

17:40 – 18:00 Song, Youtao Structural and Dynamic Properties of a New Highly Amyloidogenic Chicken

Cystatin Mutant I108T IN-BIO041

4. Materials and Nano

Sep. 24 Wednesday - Materials and Nano

Oral session O24-MAT01, Chair: Yang, Jinlong

14:00 - 14:20 Jiang, De-en Properties of p-electrons in nanographenes IN-MN001

14:20 - 14:40 Broer, Ria The State of Transition Metals in Transition Metal Oxides IN-MN002

14:40 - 15:00 Groß, Axel Structure-reactivity relationship for nanostructured bimetallic surfaces IN-MN003

15:00 - 15:20 Sakaki, Shigeyoshi. Bonding Nature and Reaction Behavior of Transition Metal Complexes: Theoretical

Study with Post-Hartree-Fock method IN-MN004

15:20 - 15:40 Rost, Jan Michael Rare gas clusters under illumination of short and intense pulses with VUV and X-ray

frequencies IN-MN005


Oral session O24-MAT02, Chair: Zwanziger, Josef W.

16:00 - 16:20 Yang, Jinlong First-principles design of low-dimensional nanomaterials for spintronics IN-MN006

16:20 - 16:40 Naumkin,Fedor Gold shells shaped by carbon cores: From an Au18 cage to a C10Au18 aurocarbon IN-MN007

16:40 - 17:00 Neuhauser,Daniel Nanopolaritonics and friction IN-MN008

17:00 - 17:20 Chen,Zhongfang Computational Explorations of Low-Dimensional Nanomaterials IN-MN009

17:20 - 17:40 IN-MN010

Sep. 26 Friday - Materials and Nano

Oral session O26-MAT03, Chair: Naumkin,Fedor

14:00 - 14:20 Mukherjee,Partha P Electrochemistry Coupled Transport Phenomena in Polymer Electrolyte Fuel Cell

Electrodes IN-MN011

14:20 - 14:40 Nikolay V. Sokolov The General Properties Of Nanoparticles Distributions OR-MN012

14:40 - 15:00 Zwanziger, Josef W. Materials Properties from DFT in the Projector Augmented Wave Formalism OR-MN013

15:00 - 15:20 Minot, Christian Adsorption electropositive atoms with an odd number of electrons (H, K, Au) on a

perfect TiO2(110) surface OR-MN014

15:20 - 15:40 Huang, Jingsong Universal Model for Nanoporous Carbon Supercapacitors OR-MN015

Oral session O26-MAT04, Chair: Huang, Jingsong

16:00 - 16:20 Yan, Likai A Theoretical Study on the Nonlinear Optical Properties of π-Conjugated Porphyrin

Arrays OR-MN016

16:20 - 16:40 Li, Wei-Xue First-Principle Study of Carbon Monoxide Oxidation in Excess of Hydrogen IN-MN017

16:40 - 17:00 Ozcan, Ozlem Linking Stability Studies to the Preferential Growth of ZnO OR-MN018

17:00 - 17:20 Nguyen, Ngoc Ha Periodic Density Functional Theory Study of The oxidative Dehdrogenation of

n-butane on the (001) Surface of V2O5 OR-MN019

17:20 - 17:40 TACHIBANA,

Akitomo

Regional DFT - Electronic Stress Tensor Study of Aluminium Nanostructures for

Hydrogen Storage IN-MN020

Sep. 27 Saturday- Materials and Nano

Oral session O27-MAT01, Chair: Li, Zhenyu

8:00 - 8:20 Zhao, Jijun Electronic properties and aromaticity of medium-sized boron cage clusters IN-MN021

8:20 - 8:40 Bolesta, Alexey Molecular dynamics simulations of mechanical deformation in metallic thin films IN-MN022

8:40 - 9:00 IN-MN023

9:00 - 9:20 Shu, Yuan-jie Theoretical studies on the structure design and property evaluation of imidazole and

pyrazole compounds IN-MN024

9:20 - 9:40 Pyykkö, Pekka The metallophilic attraction: The current situation IN-MN025


Oral session O27-MAT02, Chair: Zhao, Jijun

10:00 - 10:20 Csaszar, Attila First-principles rovibrational spectroscopy IN-MN026

10:20 - 10:40 Moreau, Philippe Comparison simulation/experiment in the Low Energy-Loss region: application to

lithium battery materials. IN-MN027

10:40 - 11:00 Vyboishchikov,

Sergei F. Theoretical studies of weak Si···H interactions OR-MN028

11:00 - 11:20 Pacchioni,

Gianfranco Ultra-thin oxide films: new materials with unprecedented properties IN-MN029

11:20 - 11:40 Chen, Xuebo Quantum Chemical Modeling of a Light-Driven Three Strokes Molecular Engine and

Its Application in biological Nanocavities OR-MN030

Oral session O27-MAT03, Chair: Jiang De-en

14:00 - 14:20 Li, Zhenyu Electric field effects on electronic structures of BN nanotubes with defects or molecule

intercalations OR-MN031

14:20 - 14:40 Golovneva,Elena I The investigation of nano-dimensional alloys thermodynamic properties IN-MN032

14:40 - 15:00 Liu, Boping Theoretical Studies on Bis(triphenylsilyl)chromate—as a Homogeneous Model of

Phillips Cr/Silica Catalysts for Ethylene Polymerization OR-MN033

15:00 - 15:20 Wang, Jinlan Structure and Magnetic Properties of TM-Ligand Clusters and wires IN-MN034

15:20 - 15:40 Wang, Lu First-principles study of water clusters confined in nonpolar cavities modeled by

carbon fullerenes OR-MN035


Oral session O27-MAT04, Chair: Chen, Xuebo

16:00 - 16:20 Rupnik, Kresimir IN-MN036

16:20 - 16:40 Chen, Xiangrong IN-MN037

16:40 - 17:00 Russo, Nino IN-MN038

17:00 - 17:20 Yuan, Bo IN-MN039

17:20 - 17:40 IN-MN040

5. Cheminformatics and Drug Design

Sep. 24 Wednesday - Cheminformatics and Drug Design

Oral session O24-CHEM01, Chair: Hsu, Wyane

14:00 - 14:20 Ajmani, Subhash G-QSAR: A Novel Group Based QSAR Method IN-CD001

14:20 - 14:40 Merz, Ken A Quantum of Common Sense in Crystallography IN-CD002

14:40 - 15:00 Zipse, Hendrik Thermochemical Aspects of Radical Reactions IN-CD003

15:00 - 15:20 Tuszynski, Jack MD and QM/MM modeling successfully predict binding and effectiveness of novel

colchicine derivatives against multiple cancer cell lines. IN-CD004

15:20 - 15:40 Umeyama, Hideaki A new docking and screening method using a new operator based upon

bio-informatics IN-CD005


Oral session O24-CHEM02, Chair: Zipse, Hendrik

16:00 - 16:20 Stahl, Gunther Topomer CoMFA – a new method in Lead Optimization IN-CD006

16:20 - 16:40 Chen, Xiaowu Novel Interaction Between Influenza Neuraminidase and Oseltamivir and Its

implication on Virtual Screening and Drug Discovery IN-CD007

16:40 - 17:00 Chao, Ito Theoretical design of organic molecules with small internal reorganization energies IN-CD008

17:00 - 17:20 Bickelhaupt,

Matthias Origin of Reaction Barriers and Rational Design in Chemistry IN-CD009

17:20 - 17:40 Beteringhe, Adrian Study of the ligand – biological receptor interactions for Co(II), Cu(II) and Zn(II)

complexes with oxicam derivatives using “Molecular Docking” and QSAR proceduresOR-CD010

Sep. 26 Friday - Cheminformatics and Drug Design

Oral session O26-CHEM03, Chair: Ostlund, Neil S.

14:00 - 14:20 Shoeib,Tamer A Structural and Free Energy Analysis of Ag+ Complexes to Five Small Peptides OR-CD011

14:20 - 14:40 Adrian Beteringhe Study of the ligand – biological receptor interactions for Co(II), Cu(II) and Zn(II)

complexes with oxicam derivatives using “Molecular Docking” and QSAR proceduresOR-CD012

14:40 - 15:00 Meihua Tu Enhancing Ligand Binding Affinity Predictions by Retraining Docking Scores with OR-CD013

QSAR Models

15:00 - 15:20 Kaupp, Martin Computation of EPR Parameters for Transition Metal Complexes and Metalloenzyme

Sites IN-CD014

15:20 - 15:40 Shen, Jian An optimized method for structure-based ligand optimization OR-CD015


Oral session O26-CHEM04, Chair:

16:00 - 16:20 Michielin, Olivier Using EADock, a new docking program based on the CHARMM force field, to design

inhibitors of important cancer protein targets IN-CD016

16:20 - 16:40 Gao, Junhui A method for building virtual combinatorial chemical library OR-CD017

16:40 - 17:00 Wang, Qiaotao Towards accurate protein-ligand docking: Implementation of a combined quantum

mechanical (QM) and polarizable molecular mechanical (MMpol) model OR-CD018

17:00 - 17:20 Yin, Shuangye Force Field based Scoring Function and Molecular Dynamics Refinement for Virtual

Drug Screening OR-CD019

17:20 - 17:40 Wang, Yanli PubChem: NIH's public repository for biological test results IN-CD020

Sep. 27 Saturday - Cheminformatics and Drug Design

Oral session O27-CHEM01, Chair: Wang, Yanli

8:00 - 8:20 Ostlund, Neil S. HyperProtein -a New Bioinformatics Program OR-CD021

8:20 - 8:40 Cao, Zhiwei In silico platform for mechanistic study of Traditional Chinese Medicine IN-CD022

8:40 - 9:00 Wang, Yi-Fei IN-CD023

9:00 - 9:20 Smith, David Computational Investigations of Enzyme Mechanisms: An Application to the

B12-Independent Glycerol Dehydratase IN-CD024

9:20 - 9:40 Yu, Chin-hui Controlling the Formation of Low Barrier Hydrogen Bonds IN-CD025


Oral session O27-CHEM02, Chair: Chen, Xiaowu

10:00 - 10:20 Satoh, Hiroko Quantum Mechanical and Experimental Study of Anomerization Pathways of

Pyranosides IN-CD026

10:20 - 10:40 Lian, Peng Study on Interaction between DNA and POU Cooperating with HMG by Molecular

Dynamics Simulation OR-CD027

10:40 - 11:00 Zhou, Zhigang New Antiviral Compound Discovery and Design through Computational Screening and

Scaffold Replacement against Dengue Virus E Protein OR-CD028

11:00 - 11:20 Yan, Tianying A Multistate Empirical Valence Bond (MS-EVB) Model for Proton Transfer in Imidazole OR-CD029

11:20 - 11:40 Yokojima, Satoshi Ab initio NMR chemical shift calculations using fragment molecular orbitals IN-CD030

Oral session O27-CHEM03, Chair: Yan, Tianying

14:00 - 14:20 Zhou, Zhiyong Improved Protein Long Loop Structure Prediction OR-CD031

14:20 - 14:40 Hannongbua, Supa IN-CD032

14:40 - 15:00 Kurnikova, Maria IN-CD033

15:00 - 15:20 Lilienfeld, Anatole IN-CD034

15:20 - 15:40 Lim, Carmay IN-CD035


Oral session O27-CHEM04, Chair: Zhou, Zhiyong

16:00 - 16:20 Nilsson, Lennart Activity in the Thioredoxin Family: Structure, Dynamics and Electrostatics IN-CD036

16:20 - 16:40 Ou, Hong-Yu IN-CD037

16:40 - 17:00 Pirzadeh, Payman IN-CD038

17:00 - 17:20 Wan, Jian IN-CD039

17:20 - 17:40 Xie, Lu IN-CD040

6. Chemical Modelling for a Sustainable Environment

Sep. 24 Wednesday - Chemical Modelling for a Sustainable Environment

Oral session O24-ENV01, Chair: Hirst Jonathan

14:00 - 14:20 Cheng, Xiaolin Role of Extracellular Domains in Modulating Ion Permeation through the Nicotinic

Receptor Channel IN-EV001

14:20 - 14:40 Jarzecki, Andrzej Lead Toxicity: Quantum-Mechanical Exploration of Lead Poisoned Zinc Fingers IN-EV002

14:40 - 15:00 Chandra, Amalendu Hydrogen bond fluctuations and vibrational spectral diffusion in normal and

supercritical water IN-EV007

15:00 - 15:20 Wang, Hailong Molecular dynamics study of cation permations through nicotinic acetylcholine

receptor channel. IN-EV004

15:20 - 15:40 Nikolay V. Sokolov Modeling in environmental chemistry with the aid of generalization to pafnutii l.

Tchebycheff’s (chebyshev’s) inequality OR-EV005


Oral session O24-ENV02, Chair: Chandra, Amalendu

16:00 - 16:20 Goursot, Annick Evaluation of Phase Transition Temperatures of Phosphatidylcholine Lipids based on

DFT Born-Oppenheimer Dynamics of monomers IN-EV006

16:20 - 16:40 Ramasami,

Ponnadurai

Rotational Barriers, Energy differences and Thermodynamics Parameters of Furfural,

2-Furoylfluoride and their Sulfur and Selenium Analogues: DFT Study in the Gas and

Solution Phases

OR-EV003

16:40 - 17:00 Halstead, S. J. A Molecular Dynamics Study of the anomalous pKW in near-critical and supercritical

water OR-EV008

17:00 - 17:20 Sprik, Michiel Vertical electron binding energy and oxidation free energy of the aqueous hydroxide

anion. IN-EV009

17:20 - 17:40 Yarovsky, Irene Design of New Materials by Computer Simulations: Light Metal Nanostructures for

Hydrogen Storage IN-EV010

Sep. 26 Friday - Chemical Modelling for a Sustainable Environment

Oral session O26-ENV03, Chair: Sprik, Michiel

14:00 - 14:25 Zahedi,Gholamreza Supercritical carbon dioxide extraction of nimbin from neem seeds- an optimization

study OR-EV011

14:25 - 14:50 Tang, Kwong-Tin Dispersion Coe¢ cients and van der Waals Potential of Mercury IN-EV012

14:50 - 15:15 Sabolovic, Jasmina Development Of Molecular Mechanics (MM) Force Fields For Modelling Of Copper(II)

Amino Acid Complexes In Different Environments OR-EV013

15:15 - 15:40 Utkin,Andrey V. Molecular dynamics study of molecular characteristics influence on detonation

phenomena. OR-EV014


16:00 - 16:25 Skala, Lubomir IN-EV016

16:25 - 16:50 Martin, Gershom IN-EV017

16:50 – 17:10 Gori-Giorgi, Paola

IN-EV018

Sep. 27 Saturday - Chemical Modelling for a Sustainable Environment

Oral session O27-ENV01, Chair: Jiang Jianwen

9:00 - 9:25 Li, Haoran Exploring the structure characters of the protic ionic liquids in different solvents: a

theoretical investigation OR-ENV021

9:25 - 9:50 Michael Probst H6 (hexahydrogen) cation revisited OR-ENV022

9:50 - 10:15 Zhu, Jianjun Solvent Dynamics Effect in Condensed-Phase Electron-Transfer Reactions IN'-ENV023


Oral session O27-ENV02, Chair: Cui Qian

10:25 - 10:50 Wilson, Angela From s-block to Transition Metal Species: Quantitative Modeling via the correlation

consistent Composite Approach (ccCA) IN-ENV024

10:50 - 11:15 Xu,Yisheng Theoretical study of OH formation from ozonolysis of Limonene OR-ENV025

11:15 - 11:40 Allen, Wesley Mechanisms of Hydrocarbon Oxidation, Pyrolysis, and Soot Formation IN-ENV026

Oral session O27-ENV03, Chair:Zhu, Jianjun

14:00 - 14:25 Lemke, Kono H. Structure, Stability and Distribution of Neutral Water Clusters in high-Temperature

low-Density Fluids OR-ENV027

14:25 - 14:50 Plowright, Richard Sporadic Metal Layers: Ion- Molecule chemistry of Metal cations and its implications

for the upper atmosphere OR-ENV028

14:50 - 15:15 Rong, Zimei Displacement Matrix Elements of Deng-Fan Potential for Modelling Molecular

Vibrations OR-ENV029

Timetable ‐ Poster Sessions 01 (Sep. 24th Evening)

Poster Session01 - Sep. 24 Evening 19:00 - 21:00

Peng, Wei-Tou Phenalenyl-Based Three-Component Systems for Remote Control of Hydrogen Bonds PO-001

Kuang, Zhifeng Computatinal Design Of Multifunctional Peptides For Detection Of Chemical Agents PO-002

Du, Xiuquan Prediction of protein-protein interaction sites using Granularity computing of quotient space theory PO-003

Liao, Rong-Zhen Theoretical Investigation of the Reaction Mechanism of the Dinuclear Zinc Enzyme Dihydroorotase PO-004

Liu, Huanxiang A new proposed mechanism of ATP hydrolysis in nature PO-005

Pu, Min Theoretical Study on the Structure of 4,4'-Azobenzene Sulphonate and Layered Double Hydroxide PO-006

Pu, Min Theoretical Study on the Mechanism of Catalytic Synthesis of Ethyl Tertiary Butyl Ether over Zeolite PO-007

Ji-guo Su Protein folding core revealed by Elastic Network Model PO-008

Chen, Qilong Modeling and analysis the tertiary structures of the SOX4 mutants encoded proteins of lung cancer

tissues based on Pdb-Viewer and MATLAB PO-009

Songa, Mee

Kyung

Effect of micropore volume on the hydrogen adsorption into the aluminophosphate molecular sieves:

GCMC simulation PO-010

Ji, Lin Delayed coupling adjusted calcium signaling in a noise perturbed system PO-011

Zhang, Zhuoyong QSAR Studies of Hallucinogenic Phenylalkylamines by Using Neural Network and Support Vector

Machine Approaches PO-012

Zhou, Zhongfu Design and Computational Investigations of Molecular Quasicrystals PO-013

Chen, Xi First princple calculation on the binding modes and critical stabilty constants of Aluminum chelators PO-014

Zhao, Guang-Jiu Theoretical Study of the Electronic Excited-State Hydrogen Bonding Dynamics and Its Important Roles on

Photochemistry and Photobiophysics PO-015

Chen, Jingwen Application Perspectives in the KOA Predicting Models: Validation, Application Domain and Algorithm PO-016

Liu, Xin Unique Reactivity of Confined Metal Overlayers on Si(111) PO-017

Hakima

Abou-Rachid

Decomposition Mechanism Studies of Energetic Molecules Using HOMO and LUMO Orbital Energy

Driven Molecular Dynamics PO-018

Bhat,Savithri Comparitive Studies On Gelation Behaviour Of Spider, Silkworm And Husk Proteins PO-019

Dae Dong Sung Strcture and Energy of The Aminolysis of Alkylsulfinyl Halides PO-020

Shu-Bai Li 4-Hydroxyphenylacetic acid: inhibition of monophenolase and activation of diphenolase of mushroom

(Agaricus bisporus) tyrosinase PO-021

Lei, zhong DFT Calculations on CrO+ as a Model System for Ethylene Polymerization over Phillips Catalyst PO-022

Li, Weikun Different Reactivities of TiO2 polymorphs: Comparative DFT calculations of water and formic acid

adsorption at anatase and brookite TiO2 surfaces PO-023

Zhao, Shu-Lei First-Principles Calculations of the Surface Properties of TiO2/CeO2 Mixed Oxide PO-024

Wang, Lijuan Molecular Modelling Study on Selective Flotation Mechanism of Sodium Chloride Particle with

Dodecylmorpholine PO-025

Liu,Zhen Mechanism of Ethylene Dimerization on CrOH+ Studied by Density Functional Theory (DFT) Method PO-026

Shahnaz Sheykh

Shoaie

Evaluation On The Structural As Selective Electrodes For Removing Trace Metal Ions By Some

Compounds As Selective Sensors With Using Semi-Empirical Calculations PO-028

Yin, Fuchang Hydrophobic Matching in mixed DMPC/DDPC lipid bilayers PO-029

Pouneh Ebrahimi Prediction of Gas Chromatographic Retention Time of Iodobenzenes using MLR PO-030

Pouneh Ebrahimi Modeling of Retention time for some Iodobenzenes on DB-5 Stationary Phase using ANN-MLR PO-031

Yao Jinhuan DFT Study of Electric Field Effect on Carbon Monoxide Adsorption on Pt(111) Surface PO-032

He, Zhitao Design a RPR-based Negotiation Mechanism for E-Marketplaces PO-033

Li, Wenlan Studies on the Chemical Constituents of “JinKuiShenQi Pills” Metabolized in Vivo PO-034

Li, Wenlan Biotransformation of Paeonol and Study on Relationship Between it and Cytochrome P450 PO-035

Wang, Xiaolin Monolayer and Multilayer Compact Film Formations on Different Substrates by Physical Deposition PO-036

Wang, Chang-long Comprehensive Evaluation System Uncertainty on Durability of Concrete Structure PO-037

Qin , Yi The Analysis of the Eutrophic Status in the Largest Lake in Changshu City PO-038

Shaopeng Li Development of Algorithms for the Direct Complete Active Space Self-Consistent Field (CASSCF) Method

and the Direct Restricted Active Space Self-Consistent Field (RASSCF) Method PO-039

Datta, Dipayan An Explicitly Spin-free Compact Open-shell Coupled Cluster Theory Using a Multi-reference Combinatoric

Exponential Ansatz: Formal Development and Applications PO-040

Bhabani S. Mallik Vibrational spectral diffusion in aqueous solutions PO-041

Arindam Bankura Migration of protonic defects in confined aqueous systems PO-042

Li, Jun Software Development and Application to Estimate Melting Points PO-043

Chen, Junxian Theoretical Study on the Proton Transfers of Non-fluorinated Polymers for Fuel Cells PO-044

Yu Liu Open-Shell Local Coupled Cluster Theory PO-045

Yoshida,Norio QM/MM Method Combined with Reference Interaction Site Model Theory to investigate the electronic

structure and solvation structure of proteins. PO-046

Miyata, Tatsuhiko Combination of Molecular Dynamics Method and 3D-RISM Theory for Conformational Sampling of

Flexible Molecules in Solution PO-047

Xiong, Ying Theoretical investigation on the thermal decomposition mechanisms of some high nitrogen s-tetrazines PO-048

Chang, Yu-Chang A Theoretical Study on the Air-Stability of n-Channel Organic Field-Effect Transistors PO-049

Hsu, Chao-Ping Electronic coupling in ground and excited state molecules PO-050

Lu, Hsiu-Feng Theoretical Study on the Interaction of Pentacene and p-Sexiphenyl with Rubbed Polymethylene and

SAM Surfaces PO-051

Wu, Rongliang Molecular Dynamics Simulations of the Adsorption and Crystallization of Long Alkanes on PE(110) and

Amorphous Carbon Surfaces PO-052

Tan, Shuai-Xia Real-time Investigation and Determination of Diffusion Coefficient for Drug in Hydrogels using Electronic

Speckle Pattern Interferometry PO-053

Qiao, Baofu Dynamics of Hydrogen bonds in Ionic Liquids PO-054

Chernykh, I.G. Reacting media models building optimization PO-055

Noorbatcha,

Ibrahim Ali

Quantum Chemical Quantitative Structure Activity Studies of Anticancer Activity of Aldohexose

chloroethylnitrosourea Analogs PO-056

M. E. Zeynali The role of diffusion in catalyst design for dehydrogenation of diethylbenzene to divinylbenzene PO-057

A. V. Moradi DFT study of O2 Adsorption on (100) Chromium surface PO-058

Baei,Mohammad

Taghi Chemisorption of Oxygen Molecule on Vanadium-Surface Nanocluster by Quantum Mechanics Studies PO-059

E. Vessally Mono-heteroatom effects on singlet-triplet energy gaps of divalent five-membered ring XC3H3C (X=CH,

N, P and As) PO-060

E. Vessally Electronic effects in norbornadiene-quadricyclane system for maximizing the solar energy storage: DFT

calculations PO-061

Dabiri, Fedyeh Aromaticity in BN-containing Heterocycles PO-063

Safa, Fariba Prediction of Gas Chromatographic Retention Indices of Some Saturated Alcohols on Different Stationary

Phases Using Novel Atom-Type-Based Topological Descriptor PO-064

Farsani,R.Eslami Fourier Transform Infrared Study on Types of Commercial and Special Acrylic Fibers in the Fabrication of

Carbon Fibers PO-065

Tan, Hepan Structural Flexibility and Rigidity Analysis of HIV-1 gp120 PO-066

Korchowiec, Jacek Interaction of Sugar-Based Amphiphilic 14-Member Macrocycles with Metal Ions PO-067

Makowski, Marcin Elongation-MP2 formalism – implementation and efficiency PO-068

Zhu, Chao-Hua Asymmetric bio-sulfoxidation to synthesize (R)-pantoprazole by mushroom tyrosinase PO-069

Zhang, Houyu A density functional theory study on blue-emitting iridium complexes with different ancillary ligands PO-070

Gu, Xin Electronic structures and spectroscopic properties of phosphorescent iridium(III) complexes with

phenylpyrazole ligands by a density functional theory study PO-071

Zhang, Chunxiao Research on the various factors influencing the Moisture Absorption of Sodium Polyacrylate PO-072

Wang, Hongyan Simulation and modeling of interior water-endurance property of polyacrylate latex films PO-073

Zhao,Yong-Wu Statistical Mechanics of Semiflexible Polymer PO-074

Lyoo,Junho Computational Method of Analyzing Secondary Structure of Protein, Based on IR Spectroscopy PO-076

Tian, Guocai Molecular Dynamics Simulation on the Spectrum and Dynamics of H2O in Ionic Liquids PO-077

Mori,Toshifumi Theoretical study of the Grignard reagents in solution PO-078

Kosugi, Takahiro Change of flexibility upon binding with the substrate in psychrophilic

and mesophilic enzymes PO-079

Ju-Young Kim Structures and energetics of Gly–(H2O)5 : Thermodynamic and kinetic stabilities PO-081

Ho-Sung Kim Structures and electronic spectra of CdSe – Cys complexes: DFT Study of a Simple Peptide-coated

Nanocluster PO-082

Suk Im Solvent - mediated tautomerization of protonated nicotine PO-083

Oh, Young-Ho Efficiency of Bulky Protic Solvent for SN2 Reaction PO-084

Shurki, Avital The Coordination Number of Cu(I) within CopperChaperones PO-085

Liangying Luo,

Ruisheng Zhang* The eSOC System and Drug Discovery PO-086

Pan, Kai An implementation of Substructure Search in Chemical DataBase Management System PO-087

Sun, Huarong A personalized DB tool for Bio- and Chemoinformatics PO-088

Bi,Shuping DFT Study on the Hydration Structure of Monomeric Aluminum (III)-Water Complexes and the

Deprotonation Effect PO-091

Bi,Shuping Density Functional Theory Study on the Interaction between Chloride and Al (III)-water Complexes PO-092

Chen, Shuang Ma,

Jing

Charge-transport Properties of Metal and Nonmetallic Phthalocyanine Iodides. Effects of Packing,

Dopant, Central Metal, and Core

Modification

PO-093

Yi Liao Solvent and Stacking Effects on the Electronic Structures of Alkynylgold Triphenylphosphine Oligomers PO-094

Li, Hui Fragmentation-based QM/MM Simulations of Solution Conformations of Macromolecules PO-095

Lu, Xiancai Swelling behaviors and interlayer structure of K- and Cs-smectites: a molecular dynamic simulation study PO-096

Miao, Qiang Characterizing potential infection virus for its host: Nucleotide sequence pattern analysis PO-097

Miao, Qiang Zipf’s Power Law and k-word distribution in Human genome cDNA PO-098

Li, Ruifang A New Target for Synthesis: Theoretical Prediction for the Reaction between Boron Nitride Nanotube and

Dichlorocarbene PO-099

Shu Wang Structure of the Liquid-Vacuum Interface of Room-Temperature Ionic Liquids: A Molecular Dynamics

Study PO-100

Li, Shu Molecular Dynamics Simulation of LiTFSI PO-101

Zhen, Cao The Solvation Structure of Ethanol around Fullerene C60 PO-102

Miskufova, Martina Learn on the fly technique combined with QM/MM approach: Defects in semiconductors at finite

temperature PO-209

Hoda Abdel-Aal

Bettley Molecular Modelling of Alginate Oligosaccharides in the EPS Matrix PO-210

Hainam Do Phase Equilibria Of Mixtures Of Non-Polar Molecules: CO2, CH4, C2H6, and CO2 + CH4 PO-211

Luo,Yi Mechanistic Investigation of Methyltrioxorhenium-Catalyzed Olefin Cyclization PO-212

Zeng, Zhiping The mechanism of formation of the α-hydrophosphonate: a theoretical study PO-218

Wu, Yu The Role of Molecular Conformation in the Eleetronic Transport Properties of BPE Molecular Junction PO-219

Jalili, Seifollah Study of Hydrogen Adsorption on Ti Dopped BC3 Nanotubes using DFT methods PO-224

Frimurer, Thomas Site-Directed Drug DiscoveryÒ. A knowledge-based efficient approach for hit and lead generation to 7TM

receptors. PO-225

MaJianYi Making use of full molecular symmetry in relativistic electronic structure calculations PO-226

Timetable ‐ Poster Sessions 02 (Sep. 26th Evening)

Poster Session02 - Sep. 26 Evening 19:00 - 21:00

Huang, Xinchuan Accurate Quartic Force Fields for CCH- and NH2- PO-103

Cheng, Ru Jen Spin Distribution in Low-Spin Iron(III) Porphyrin Complexes with Different Electronic Structures PO-104

Huang, Niu Tying Protein Druggability Prediction with Fragment-based Virtual Screening PO-105

Ying-chieh Sun A Docking Study of PDK1 Inhibitor Ligands PO-106

P. K. D. Dawson Theoretical Studies of Nucleophilic Substitution Reactions of Iodonium Salts PO-107

You, Wei Classification of DNA Sequences Basing on the Dinucleotide Compositions PO-108

You, Wei Similarity Analysis of DNA Sequences Using “Molecular Connectivity Indices” Method PO-109

Gao, Hongze Theoretical Characterization photophysical and charge-transport properties of hole-blocking

material-TAZ PO-110

Su, Zhongmin Theoretical study of two-dimensional nonlinear optical responses in donor-acceptor substituted

difunctionalization hexamolybdates PO-111

Zhang,Zhengquan The research of radar absorbing structures made of glass/carbon fibers/epoxy composites filled with

carbon nanotubes PO-112

Huang, Jingsong Crystal Packing of TCNQ Anion π-radicals Governed by Intermolecular Covalent π−π Bonding PO-113

Glushkov,

Alexander

Monte-Carlo Quantum Chemistry of Biomolecules: Energy and Structural Properties of Biogene Amines

and Account for Laser and Neutron Capture Effects PO-114

Yamasaki, Hideki Theoretical investigation on the chemical origin of the interaction between the special pair in the

photosynthetic reaction center PO-115

Gomez,Sidonis Retarding the aging process PO-116

Chen, Lan Four-component relativistic theory for NMR parameters PO-119

Ge, Hao Waiting Cycle Times and Generalized Haldane Equality in the Steady-State Cycle Kinetics PO-120

Allouche, Alain Quantum modeling of hydrogen interaction with beryllium (0001). PO-121

Anupriya Kumar Photo-excitation and photo-ionization dynamics of water photolysis and excited state dynamics of

pyrrole-water complexes PO-122

Kim, Woo Youn Quantum Conductance of Subnanowires, Negative Differential Resistance of Molecular Wires, and

Super-Magnetoresistance of Graphene Nanoribbon Devices PO-123

Wang, Shihao Chiral induction: The transfer of chirality from chiral solutes and surfaces to achiral solvents PO-125

Sonawane,Lalit V. Docking studies of few substituted 5-benzyl-2, 4-thiazolidinedione with PPAR-γ for antidiabetic activity PO-126

Zahedi,Gholamreza Dynamic modeling and simulation of heavy paraffin dehydrogenation reactor for selective olefin

production in Linear Alkyl Benzene (LAB) production plant PO-127

Imai, Takashi Molecular thermodynamics of trifluoroethanol-induced helix formation: Analyses of the solvation

structure and free energy by the 3D-RISM theory PO-128

Ikuo Fukuda Evaluation of Electrostatic Interaction by Charge-Neutralizing principle in Molecular Dynamics Method PO-129

Sheikhshoaei, Iran The Structural Property Investigation For Some Two And Three Dentate Schiff Base Ligands By

Semi-Empirical Calculations PO-130

Sheikhshoaei, Iran A Theoretical Investigation On The Nonlinear Optical (NLO) Property Of Four P- Conjugated Salen

Based Compounds PO-131

Li, Baiqing Optimal dynamics discrimination of similar quantum systems PO-132

Li, Ying Effect of Surfactant Molecule Structure on the Foam Stability Characterized by Molecular Dynamic

Simulations PO-133

Zhuo, Shuping Evidence of high-pressure Rh2O3 phase in rhodium/gamma-Al2O3 catalytic system PO-134

DING, Yaping Analysis of Blend Spectra of Nitrophenol Isomers with Doolittle Multivariate Calibration PO-135

Lu, Wen-Cong Subcellular Location Predicting by Using AdaBoost PO-136

Niu, Bing Predicting toxic action mechanisms of phenols using AdaBoost Learner PO-137

Che, Xinsheng Emulation and Simulation of Dynamic Weighting Signal PO-138

Tai, Da Lin,Quan Molecular dynamic studies on the gated loop domain of the imidazolonepropionase PO-139

Carsten Baldauf Investigations on the cleavage of the von Willebrand factor by ADAMTS13 PO-140

Cheng, Shanmei How sequence determines elasticity of disordered proteins PO-141

Xia, Fei Hydrolysis of Peptide Bonds under Stress: A QM/MM Study PO-142

Xiao, Senbo Force distribution explains toughness of silk-like crystalline units PO-143

Pu, Xuemei Solvent Effects on Isolated Formamide and its Monohydrated Complex: Observations from PCM Study PO-144

Zhou, Ge Molecular Dynamics Simulations to Determine the Effect of Temperatures and Salt in Aqueous Solution

on the Structures of Polyacrylamide PO-145

Chewook Lee Exploring the Molecular Interaction in Ab aggregation by MD Simulation PO-146

Hong, Jooyeon Theoretical approaches on the role of secondary structure propensity in oligomerization process of

amyloid beta peptide PO-147

Li,Qingyu Judging Isomeric Compound Based on Elementary Operations on a Matrix PO-148

Li,Wencheng Prediction of key residues and interactions in the dimmer structure of small heat shock protein HtpX-3 in

thermophilic archaeon Sulfolobus solfataricus PO-149

Rayez,

Jean-Claude Atomistic modelling of soot particles and of their interaction with surrounding molecules PO-150

Ha, Yong-Quan Density Functional Theory Study of forming diradicals on the Gilch polymerization PO-151

Qi, Qi;

Sun, Yueming Molecular Structure, electronic, and optical properties study of new naphthalimides PO-152

Shen, Yong

Zheng, Kangcheng

A Dual Functional Inhibitor Mediating Transcriptional Activation against AP-1 and NF-kB: 3D-QSAR and

Molecular Docking Analyses PO-153

Wang, Dongqi Tracking the Folding/Unfolding Equilibrium of Mixed a/b- Peptides in Solution by MD Simulations PO-155

Tang, Sishi Exploring Protein Energy Landscapes with Molecular DynamicsSimulation PO-157

Shu, Chen

Li, Tonghua A novel scoring schema for protein identification by using tandem mass spectrometry data PO-159

Tu, Yuan Metabonomics Analysis of Human Plasma on Gastric Cancer UsingPattern Recognition PO-160

Xu, Xiaomin The new development about peptide elution time prediction PO-161

Yang, Chiming A holistic carbon-atom cybernetics in the emergence of genetic information and heredity PO-162

Zheng, Haoping Ab initio calculation of electronic structure of protein in solution PO-163

Fang, Hong High-pressure thermodynamic study of Ir by first principle calculation PO-164

Zhao, Pu Prediction of MHC-binding peptides, using different data representations PO-165

Ihsan Shehadi Theoretical study of the molecular properties and chemical reactivity of flavonoids related to their

antioxidant activity PO-166

John P. Graham Theoretical Investigations of the Structure, Bonding and Electrochemistry of 2S2 itrosyl Complexes of

Iron and Cobalt PO-167

Cheng, Jun A density Function Theory Study of the a-Olefin Selectivity in Fischer-Tropsch Synthesis PO-168

Tussupbayev, DFT study of C–H bond activation and C–C coupling in a binuclear ruthenium complex PO-169

Samat

Li, Haiyan Small-world network approach to identify nucleus residues of small proteins PO-170

Wang, Jihua An Analysis of the Avian Influenza Virus Using Z-Curve Method PO-171

Wang, Jihua Unfolding Study of small Protein in the Physical Property Space PO-172

Amir Assadi Construction of empirical topologies from Infomax Gene Networks based on mRNA microarray data PO-173

Song Yuanqiang First principle study of the oxygen vacancy in fluorite CeO2 PO-174

Li,Yuanxun The Influences of Vanadium on TiV Alloy Performances PO-175

Li,Yuanxun The Thermal Stability and Degradation Kinetics of Rod-shaped Polyaniline-Barium Ferrite

Nanocomposites PO-176

Xue, Ying The interfacial structure of self-assembled switchable peptide surfactants PO-177

Xue, Ying The effect of Polyethylene Glycol (PEG) Spacers on the Conformational Properties of Small Peptides: A

Molecular Dynamics Study PO-178

Guo,Zhen Intrinsic Reaction Coordinate Analysis of Activation of CH4 by Molybdenum atoms: Density Functional

Study of Crossing Seams of Potential Energy Surfaces PO-179

Delgado, Alina

Agramonte In silico prediction of escape mutants of the HIV-1 protease PO-181

Aquino, A. J. A. The role of hydrogen bonds and cation-bridges on the thermodynamic stability of humic acids: modeling

study PO-182

Shen, Yao Targeting type II fatty acid synthetic pathway---design of new antibiotics PO-183

Lu, Tongtong Theoretical study on the structures and absorption spectra of protonated phthalocyanine PO-186

Abolfazl Semnani Interaction Between 1,3,5–trithiane And Iodine Monobromide in Halomethane Sotutions PO-187

Zhang, ShuPing detection of carbofuran with immobilized acetylcholinesterase based on carbon nanotubes modified

electrode PO-188

Gora,Urszula Excitation Energy Calculations with R12 Corrections PO-189

Ardalan,Adel Applying Recurrent Artificial Neural Networks to Conventional Motif Discovery Problem PO-190

Tari, Shervin

Mohammadi

Designing Three layer Architecture Software for prediction of fluctuations pathways Using Computational

methods to formulate the signaling pathway models base on ODE and biological Networks PO-191

Zhang, He A Structure Knowledge-based Method for Protein Thermostability Prediction and Design PO-192

Naumkin, Fedor Y. Unusual structural and electronic features of small CnAlm clusters PO-193

Xiaoxia Ge Molecular Dynamics Study of Antibiotic Binding to the Ribosome PO-194

MIN Xin-min,

LAN Dongxai The First Principle Calculation on Composites of TiB2/Cu and Doped Series PO-196

Zhang, Min Quantum Chemical Calculation of Maleic Anhydride Ring-opening Reaction PO-197

Pei-Qiang Huang*;

Xin Lu*

A computational exploration of substitute effects on the trans-diastereoselective triethylsilane reduction

of maliminium PO-198

Xie, Hujun Exploring the Reaction Mechanism of Carbon Monoxide Dehydrogenase: Insights from QM Calculations PO-199

Wang,Hai-Xia Theoretical Studies on Butene Isomerization Catalyzed by 4-H proton of 1-Ethyl-3-Methyl-Imidazolium PO-200

Tetrafluoroborate Ionic Liquid

Li,Chengyun Genome-wide analysis of microsatellite sequence in seven filamentous fungi PO-201

Hu, Xingbang Explore the structure-reactivity relation of ionic liquid supported acetylacetone catalysts PO-202

Feng, Xiujuan Research on ammonia nitrogen pollution forecast Based on RBP neural network model PO-203

Vijayan, Ranjit Modulatory ion binding sites in the ligand binding domain of glutamate receptors of the kainate subtype:

dynamics and thermodynamics PO-204

Mu, Yuguang Hybrid Hamiltonian Replica Exchange molecular dynamics simulation method employing the

Poisson–Boltzmann model PO-205

Chen, Qi Evolutionary changes of chloroplast metabolic structure enable stable photosynthetic rates under

environments which can cause high rates of mutation PO-206

Dai, Cong-Ying Theoretical Study of Optical Stability of Pyoluteorin(Plt) PO-207

Wang, Xi-Jun Multiscale Simulations of Shock and Thermal Decomposition of Energetic Materials PO-208

Hou, Xin-Chi Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulation of Lipase catalysis

reactions PO-213

Li Fang-Zhen A simplified tether model for bio-molecular motor transporting cargo PO-214

Gu, Hui Preliminary study of the function of phosphorothioation of DNA in bacteria PO-215

Tang, Bei Molecular Dynamics of the Rab5a A30P Polymorphism and its Affect on Active Site PO-216

Yan, Li-Wei The role of charge seperation of dipole in the ferroelectric liquid crystal phases PO-217

Li, Jue Preliminary Studies OF Cytochrame P450 and Metobolizing Mechanism of CYP2E1 PO-220

Yu, Shuhao The Application of ANN to QSAR and ADME/T PO-221

Wang, Jingfang Molecular Dynamics Simulations of Protein Tyrosine Phosphatase 1B: From the Active Site to the

Second Phosphatyrosine Binding Site PO-222

Zhang, Tao Database of the Cytochrome P450 SNPs and Their Catalytic Activity PO-223

Yu, Yao Fingerprint and its application in similarity search PO-227

confere nce hall plantacc2008.sjtu.edu.cn/programme.pdf · programme timetable of tacc2008, sep. 23...

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