BOOKS

Angew. Chem. Int. Ed. 2002, 41, No. 2 ¹ WILEY-VCH Verlag GmbH, 69451 Weinheim, Germany, 2002 1433-7851/02/4102-0365 $ 17.50+.50/0 365

perhaps find in this book some ideas forextending their activities into new areasof application. Thus the book can cer-tainly be recommended from that view-point.

Gerhard MaierPolyMaterials AG

Kaufbeuren (Germany)

Computational Chemistry. A Prac-tical Guide for Applying Techniquesto Real World Problems. By DavidYoung. Wiley-Interscience, NewYork 2001. 381 pp., hardcover£ 50.50.–ISBN 0-471-33368-9

Computational Chemistry–A Practi-cal Guide for Applying Techniques toReal World Problems, by David Young,is not so much anintroductory text-book but more ofa concise encyclo-pedia in textbookform. This bookcovers an enor-mous range ofmethods and ap-plications in com-putational chemis-try. It is aimed atthe experimental chemist facing realworld problems that are best tackledcomputationally. This book is an idealstarting point for solving these problems.

The book consists of three parts: (I)Basic Topics, (II) Advanced Topics, and(III) Applications. Part I follows thegeneral introduction (Chapter 1) andbegins, in Chapter 2, with a conciseoutline of very basic physical conceptsand theories, such as thermodynamics,quantummechanics and the Schrˆdingerequation, and statistical mechanics. Thechapters thereafter treat most if not allmodern computational methods, rangingfrom molecular mechanics via semiem-pirical methods to ab initio methods anddensity functional theory (DFT). Youngalso discusses molecular dynamics (MD)and Monte Carlo simulations, as well aspopulation analysis and the computationof various molecular properties (e.g.,NMR parameters, boiling point, andbiological activity). But also more tech-nical issues are addressed, such as Z-matrix construction for geometry opti-

mization, basis sets in ab initio and DFTcalculations, and the efficient use ofcomputer resources. Part I closes withChapter 16, which provides some gen-eral hints on how to conduct a computa-tional investigation.

Part II starts off with five chapters onexploring potential energy surfaces andconformations, finding transition statesand computing reaction rates. Further-more, it has chapters that deal with QM/MM approaches, solvent effects, andexcited electronic states. There are alsomore advanced chapters on computingproperties such as, for example, quanti-tative structure ± activity relationships(QSAR), NMR chemical shifts, andnonlinear optical properties (e.g., polar-izabilities and hyperpolarizabilities). Asregards technical issues, Part II providessuggestions for solving SCF convergenceproblems, and discusses size consistencyof quantum chemical methods, spincontamination, and the customizationof basis sets and force fields. Finally,Part II addresses relativistic effects, bandstructures of crystals, mesoscale simula-tion of, for example, solutions or crys-tallization processes, as well as synthesisroute prediction.

The whole is nicely rounded off in PartIII with applications of the variousmethods to practical problems in organ-ic, inorganic, and biological chemistry, inthe simulation of liquids and polymers,and in solid-state and surface chemistry.

As already pointed out, this work isnot a textbook. It simply covers toomany subjects to explain them in fulldetail. But that is not its purpose. InsteadComputational Chemistry serves more asa concise encyclopedia: it has an excel-lent subject index leading to the chapterthat explains the basic features in a clearand didactic style. The reader is thenreferred to the appropriate scientificliterature (mainly reviews and text-books) for full details. In conclusion,Young has written a very useful guidethat assists advanced undergraduate andgraduate students, but certainly alsoprofessional (experimental) chemists inconducting computational research proj-ects in almost all areas of chemistry.

F. Matthias BickelhauptScheikundig Laboratorium

Vrije UniversiteitAmsterdam (The Netherlands)

Biotechnology. Vol. 5b. Genomicsand Bioinformatics. Edited byChristoph W. Sensen. Wiley-VCH,Weinheim 2001. xvi � 462 pp.,hardcover � 279.00.–ISBN 3-527-28328-5

When a book goes into a new editionafter only a few years, it is an indicationthat it deals with a highly topical andrapidly developing area of work. How-ever, in this case all comparisons fail todo justice to the situation. The combinedsubject index to the first edition of theeight-volume work Biotechnology, pub-lished in the period 1981 ± 1989, did notcontain the words genomics, proteomics,or bioinformatics! Now the new editionof the work, started in 1993, is complete.At the beginning of 2001, coincidingpunctually with the announcement inNature and Science of the determinationof the human genome sequence, Volume5b (Genomics and Bioinformatics) ap-peared, along with the index volume forthe whole work.

The determination of the human ge-nome sequence is only the first step ingenome research. We read the letters,and we understand their meaning inmany cases, but we do not understandthe language itself. That is rightly em-phasized repeatedly in this volume. Thechapters, all written by top-class authors,deal expertly and concisely with everyaspect of genome research, includingespecially their medical implications,and with proteome research and bioin-formatics.

The section on applications contains achapter reviewing the genome projectfor various model organisms (E. coli, B.subtilis, Archaeoglobus fulgidus, S. cer-evisiae, A. thaliana, C. elegans, andDrosophila melanogaster), a chapter onthe human genome project, two chapterson monogenic hereditary diseases andthe predisposition towards certain dis-eases due to polygenic changes in thegenetic make-up, a chapter on pharma-ceutical bioinformatics and the discov-ery of new active agents (although this ismainly concerned with target identifica-tion and analysis rather than with search-ing for new active agents), and lastly achapter on genome research in agricul-ture, an aspect that generally receivestoo little attention. The section on DNAtechnologies contains chapters on gene

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mapping and positional cloning, with themain emphasis on plant genetic engi-neering, on sequencing methods, and onDNAmicroarray techniques in research.Next comes a section on protein tech-nologies consisting of two chapters onimportant techniques, namely two-di-mensional gel electrophoresis and massspectrometry for proteomics and pro-teome analysis using capillary electro-phoresis. This is followed by a section onbioinformatics, containing first a reviewof the use of molecular biological data,then two chapters on bioinformaticstools for genomics and proteomics, anda chapter on structural information,dealing with the recognition of function,determination of folding pattern fromthe sequence (threading methods), ho-mology modeling, and virtual screening.This section also includes specializedchapters on automated gene annotationand complete genome comparison,graphical representation of genome data(e.g., using MAGPIE), and data bankson protein ± protein interactions. Thebook ends with a section on the ethical,legal, and social aspects of genomeresearch, consisting of a chapter onethical aspects and commercial genomedata banks, and a chapter entitled ™Ge-nomics–Five Years from Now∫, whichconsiders the outlook for future devel-opments in this field.

The book is not in itself especiallysuitable for beginners in the subject.Some important fundamentals (e.g., thepolymerase chain reaction) are not de-scribed in detail. To learn about thesethe newcomer also needs to refer toother books in the series or to a morerecent textbook. However, for readerswho already have a basic knowledge ofbiochemistry and molecular biology, andespecially for those already working inthis field, the book offers a wealth ofinformation in a concise form. As oneexpects in a multiauthor work, the con-tents of the chapters overlap in a fewareas, whereas other topics (e.g., geneshuffling and error-prone PCR as meth-ods for altering genetic properties forspecific purposes) are not covered. Nev-erthless, that certainly does not diminishthe overall merit of the book. The errorsare very few and are no more thanspelling mistakes or typos (e.g., p. 172,Fig. 1: ™Phisycal Map∫). The book is

remarkably up-to-date, as the literaturecoverage extends into 2001. The formatof the literature citations is very useful,as it includes titles of papers and articles.All the chapters refer the reader toappropriate review articles publishedwithin the last two years.

This book can be recommended un-reservedly to everyone who wishes togain an overview of the current situationin genome and proteome research, in-cluding the methods of bioinformatics. Itwill be very useful to chemists, biochem-ists, molecular biologists, medical re-searchers, and scientists involved inresearch in the pharmaceutical and agri-cultural fields.

Hugo KubinyiWeisenheim am Sand (Germany)

Colour Chemistry. By R. M. Chris-tie. Royal Society of Chemistry,Cambridge 2001. xii � 206 pp.,softcover £ 19.95.–ISBN 0-85404-573-0

Color chemistry is an area of researchand technology that can now be de-scribed as mature. Evidence for thatincludes not only the restructuring of theindustry and the shift of manufacturingto Asia, but also a steady decline in therate of publications in this field. Themost recent major monographs on thesubject are already about ten years old.So have there been so many recentdevelopments that the publication of anew comprehensive overview is worth-while?

In this book of about 200 pages R. M.Christie has aimed to give a clear anddidactic survey of dyes and pigments,which is intended for students and forchemists who wish to become involvedin the area. After an introduction to thehistory of the subject and to the phys-icochemical fundamentals of colorchemistry, the author describes the mostimportant chemical structures present indyes and pigments and methods forsynthesizing them. Some relatively newchromophores that were introduced inthe 1980s or later are also described.

That is followed by three chaptersdescribing the most important physico-chemical processes involved in using

dyes and pigments, with particular em-phasis on textile dyeing and the process-ing of pigments. The application ofcolors to paper and leather is alsotreated, but more briefly. It is regrettablethat the author includes scarcely anydiscussion of thermodynamic and kineticaspects of the dyeing process, presum-ably for reasons of space.

However, ™functional dyes∫ used inadvanced technological applications arediscussed in more detail. These attractspecial interest against the backgroundof the maturity and relative lack ofinnovation in other areas of color chem-istry. Although not all the examplesdescribed here represent the very lateststate of the art, they are presentedskillfully and instructively, with clearand detailed explanations, and theyserve to illustrate the wide range ofpossibilities.

The final chapter deals with environ-mental and toxicological aspects. Efflu-ent disposal problems in the productionand use of dyes are discussed briefly andin a very condensed form. Methods forremoving dyes from wastewater aredescribed or proposed. This chapter alsois too brief–for example, it shouldinclude a list of aromatic amines thathave been incriminated.

Considered as a whole, this surveytouches on nearly all aspects of moderncolor chemistry. However, lack of spacehas meant that many aspects are treatedonly qualitatively, and consequently in arather superficial way. Also the absenceof color illustrations does not make foreasy readability. A good aspect of thebook is that the author suggests likelymechanisms for many industrially im-portant dyestuffs syntheses. The useful-ness of the book could be greatly im-proved by providing references to recentpapers and review articles, and it couldthen serve as a good introduction toworking in the field of color chemistry.The list of textbooks at the end, withoutcorresponding references in the text, isnot enough. This work by Christie ismore a textbook than a monograph, andtherefore it is mainly suitable for stu-dents interested in color chemistry.

G¸nther SeyboldBASF AG

Ludwigshafen (Germany)