Quantum states of protein – nanodiamond intaraction

Andrew A Zimin, Ivan A Densov, Peter I Belobrov

MOLPIT, SibFU, Krasnoyarsk, Russia

http://molpit.com/peter.belobrov@gmail.com

V Int Conf «Biology Nanotech Medicine» Rostov 3-5 Oct, 2013

http://molpit.com/mailto:peter.belobrov@gmail.com

Outlook

● Problem 1– high “effective specificity” of ND & protein

● Problem 2– quantum nature of ND states

● Joint solution of the both problems– Collective excitation & quantum states

● Towards theoretical biology

V Int Conf «Biology Nanotech Medicine» Rostov 3-5 Oct, 2013

V Int Conf «Biology Nanotech Medicine» Rostov 3-5 Oct, 2013

V Int Conf «Biology Nanotech Medicine» Rostov 3-5 Oct, 2013

V Int Conf «Biology Nanotech Medicine» Rostov 3-5 Oct, 2013

V Int Conf «Biology Nanotech Medicine» Rostov 3-5 Oct, 2013

V Int Conf «Biology Nanotech Medicine» Rostov 3-5 Oct, 2013

V Int Conf «Biology Nanotech Medicine» Rostov 3-5 Oct, 2013

V Int Conf «Biology Nanotech Medicine» Rostov 3-5 Oct, 2013

Nanodiamond Collective Electron States and their Localization

● I A Denisov, A A Zimin, L A Bursill, P I Belobrov– arXiv:1307.4633 [cond-mat.mtrl-sci]– [v1] Wed, 17 Jul 2013 13:58:17 GMT (1520kb)– [v2] Wed, 24 Jul 2013 12:16:24 GMT (1576kb)

● ab initio computations of ground state wavefunctions of diamondoids C78H64, C123H100 and C211H140 at the DFT R-B3LYP/6-31G(d,p) level of theory.

ND Collective Electron States● Three distinct classes of collective electron states

have been found: – collective bonding orbitals resembling the morphology of

3D-modulated particle in a box solutions; – surface-localized non-bonding conductive Tamm states

and – subsurface-localized bonding states for non-uniformly

compressed nanodiamond. ● Quantum-mechanical analysis shows that collective

unpaired electrons are intrinsic to nanodiamond. ● Their subsurface localization is described in terms of

surface compression arising from a self-consistency condition of the electron-nuclear wavefunction.

V Int Conf «Biology Nanotech Medicine» Rostov 3-5 Oct, 2013

PEELS data for 5.2 nm ND● Peng et al. Int J Modern Phys B 15, 4071–4086 (2001).● Bursill et al. Int J Modern Phys B 15, 4087–4102 (2001).

V Int Conf «Biology Nanotech Medicine» Rostov 3-5 Oct, 2013

Conclusions

● Quantum collective electronic states for biological particles of a lot levels of organization is key paradigm of modern biology. – New theoretical biology with– Biological measures & measurement– Chips, tools, devices, techniques

● are fundament for novel discoveries

V Int Conf «Biology Nanotech Medicine» Rostov 3-5 Oct, 2013

Acknowledgement

● Thanks to the Genomic Research and Educational Center of SibFU for the supercomputer cluster.

● The research was supported by the Program of the RF Government "Measures to attract leading scientists to Russian educational institutions" (grant no. 11.G34.31.058) and government contract no. 14.A18.21.1911.

V Int Conf «Biology Nanotech Medicine» Rostov 3-5 Oct, 2013V Int Conf «Biology Nanotech Medicine» Rostov 3-5 Oct, 2013

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