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Book Review Computer-Aided Molecular Design. Edited by W. G. Richards

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Some representative selective oxidation reactions are
briefly discussed from various angles in Chapters 1 1 and 12.
Chapter 13 deals with aspects of CO and CO, hydrogenation
reactions, ranging from the synthesis of methanol through
hydrocarbons synthesis to the water-gas reaction, although
there is no mention of the Fischer-Tropsch reaction.
In the final chapter photocatalytic processes, which are
observed particularly on oxides of Mo, Ti and W, are again
discussed. Reactions whose rates are increased by irradiating
with photons of the correct energy include the catalytic oxidation of hydrocarbons, alcohols, CO and NH,, as well as
HJD, and other isotope exchange reactions.
Although the book appeared as recently as 1989, it corresponds essentially to the state of knowledge in the literature
up to 1986. The inclusion of literature references in several
different forms is confusing-as well as being listed at the
end of each chapter, they also appear in tables with separate
numbering or in alphabetical order. Methods for characterizing metal oxide surfaces, particularly surface physics and
surface chemistry techniques, are not treated in enough detail, and are usually only mentioned as abbreviations (NEXAFS, HREEL etc.).
The book contains important information for specialists,
but its structure makes it also entirely suitable for beginners
and students as an introduction to transition metal oxide
catalysts.
Wilhelrn f;: Maier [NB 1067 IE]
Institut fur Technische Chemie
der Universitat-Gesamthochschule Essen (FRG)
Calixarenes. By C. D. Gutsche. Edited by J. R Stoddart.
Royal Society of Chemistry, London 1989. xii, 222 pp.,
hardcover, +€39.50.-ISBN 0-85186-916-5
This book inaugurates the “Monographs in Supramolecular Chemistry”, a series edited by J. I? Stoddart. To deal with
calixarenes the editor has chosen one of the experts in this
field, Professor C. D. Gutsche; his fundamental and numerous contributions in the development of calixarene chemistry are widely recognized. The book is subdivided into seven
chapters.
The first one describes in detail the long history (covering
more than a century) of phenol-formaldehyde chemistry. It
is fascinating to notice: i) how many first class scientists have
been involved in this area (Baeyer, Baekeland, Zinke, Cornfbrth, to mention just a few); ii) the wealth of reaction possibilities between two rather simple reactants; iii) that the
structures of many compounds isolated in the old days have
been elucidated only in the last few decades (due to the
introduction of improved X-ray and NMR techniques) and
revealed to be of primary importance for the development of
the calixarenes field.
Chapter 2 deals with the syntheses of calixarenes. The two
main procedures, the one-step and the multi-step processes,
are thoroughly discussed and exemplified. Syntheses of compounds closely related to calixarenes (homocalixarenes, oxacalixarenes, etc.) are also described.
The third chapter is devoted to the characterization and
properties of calixarenes. The X-ray crystallography of several calix[n]arenes ( n = 4-6, 8) is described and discussed.
All the typical features of this class of compounds are mentioned: melting points, solubilities, dissociation constants of
the OH groups, IR, UV, NMR, MS.
The large fourth chapter focusses on the conformation of
calixarenes in both solid state and solution. It starts with the
Angrw. C h m . I n f . Ed. Engl. 29 (19901 No. 9
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conformational studies of the flexible calixarenes, and goes
on to describe the various methods capable of freezing some
conformations, so as to obtain compounds with a definite
and permanent cavity able to accept guest molecules.
Chapter 5 gives an account of the rich chemistry of calixarenes. The presence of several OH groups allows the preparation of many functionalized derivatives. Thus by appropriate chemical tailoring the simple calixarene can be
transformed into a sophisticated compound containing both
a binding site, the cavity, and a reactive entity able to react
with a bound substrate.
Chapter 6 describes the formation of calixarene complexes. This fundamental aspect of supramolecular chemistry
concerns a large variety of substrates. In the solid state,
X-ray studies support the existence of complexes with many
simple guests (chloroform, benzene, toluene, methanol, anisole, etc.). In some cases formation of these types of complexes is also observed in solution. Calixarenes also form
complexes with metal cations, chiefly with the group I
cations; extractions and transport are also described. Several
water soluble sulfonatocalixarenes form very stable and
highly selective complexes with UO:@. Complexation of organic cations is discussed in this chapter.
The last chapter concentrates on calixarene patents and
industrial applications or potential uses of these compounds.
At present there does not appear to be a large involvement
of calixarenes in the industrial sector, but this is sure to
change in the future.
The book is eloquently written and C. D. Gutsche has the
talent to attract the reader in the calixarenes saga; he is
particularly attentive to the history of this field and he has
accomplished his preface purpose “by taking the reader inside the house of one small family”. Thus all the major contributors in this field are acknowledged by a short biographical note and a picture. However, the most important feature
of the book is its account of the state-of-the-art in calixarene
chemistry. Since the Gutsche review in 1984 (Topics in Current Chemistry 127, l ) the number of groups working in this
area has greatly increased; this expansion appears in the
literature citations (about half of the references are form the
period after 1984). The bibliography is large and the literature reviewed is up-to-date (through late 1988) and in addition many unpublished studies and observations are mentioned. The book is well illustrated with many figures (some
in colour) and it contains three copious indexes (subject index; phenol-derived and resorcinol-derived calixarenes).
I warmly recommend this book as an excellent work of
reference for the chemists actively engaged in this field. For
scientists who are preparing to undertake research in calixarene chemistry the reading of this monograph is essential.
B. Dietrich [NB 1086 IE]
Institut de Chimie
Universite Louis Pasteur
Strasbourg (France)
Computer-Aided Molecular Design. Edited by kt! G.
Richards. IBC Technical Services, London 1989. vii,
266 pp., hardcover, E 95.00.-ISBN 1-85271-054-3
Computer-aided design of protein molecules is a topic in
which there has been much interest both in industry and the
academic world in the last few years. Fascinating possibilities are opened up here, both in applications (“drug design”)
and in basic research (aimed at understanding structureactivity relationships). While there has up to now been no
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book that deals with the topic as a whole, there are already
several reports on relevant symposia, although their coverage is necessarily incomplete and selective. In this book an
attempt is made to treat the subject comprehensively by
means of articles by various authors drawn from several
“European Conferences on Computer-Aided Molecular Design” organized by IBC, However, this approach means that
quite a number of the articles are several years old and do not
include the latest developments.
It is stated in the preface that the book is intended both for
newcomers to the field and for experienced scientists who
wish to broaden the scope of their work. This is an oblique
reference to the fact that the authors of the articles have
adopted widely differing approaches. Whereas in some of the
contributions (e.g. Chapters 1 and 2) the aim is to give an
overview of a particular sub-area, others (e.g. Chapters 9 and
11) deal with specialized topics in a way which is far from
comprehensive. The same applies to the literature citations
in the individual articles, which in some cases extend only
slightly beyond the authors’ own publications, whereas in
others they give a representative overview.
The book’s 21 chapters do in fact cover quite large areas
of the subject of molecular design. Thus Chapter 1 (MurrayRust) gives a survey of the structural data banks that exist
throughout the world, and in Chapter 2 the reader finds an
excellent introduction to force field methods of calculation.
Applications of quantum mechanical methods, especially for
simulating activated enzyme complexes, are described in
Chapter 3, and Chapter 4 describes applications of “free
energy perturbation” methods.
Chapter 5 gives a brief sketch summarizing the “distance
geometry” method, which is nowadays often used in connection with NMR spectroscopic studies of proteins to develop
an initial structure model. Chapter 17 (Clore, Gronenborn et
al.) gives a general survey of the applications of NMR spectroscopy for determining three-dimensional structures of
proteins, and special aspects of this are described in the short
Chapter 16 (Wiithrich et al.).
Chapter 6 discusses some aspects of the methods, at present only used by a relatively small number of research
groups, based on the symbolic description and analysis of
molecular conformations.
In Chapter 8 Marshall gives an excellent review of the
main approaches being used in drug design, while in Chapter
10 Miiller et al. describe an interesting alternative approach
to this problem. Methodological aspects are also discussed in
Chapter 12 by Goodford.
In the prediction of structures and in the design of
proteins, which must still at present be based on already
known three-dimensional structures of homologous proteins, the problems encountered are entirely different from
those that apply for small molecules. In this regard the book
has large gaps. Unfortunately the methods used are only
described incompletely and in summary form in Chapter 13.
Some aspects of displaying protein structures using fast
graphics workstations are discussed in Chapter 14, and a
procedure for identifying and classifying antigen sites in
proteins is described in Chapter 15.
The last few articles deal with applications of molecular
design in areas where the use of this method is very recent,
namely in materials science (microporous materials, Chapter
18, and materials in general, Chapter 21) and catalytic research (zeolites, Chapter 19, and heterogeneous catalysis,
Chapter 20).
At the end of the book, disconnected from the articles to
which they belong, are 16 pages of color plates. Although
this arrangement is no doubt more economical from a printing standpoint, it is rather awkward for the reader.
The articles that have not been mentioned here, Chapters
7, 9 and 11, really do not fit into the overall scheme of the
book, as they describe specialized applications and software
that is not generally available.
The book is certainly not the thorough treatment according to a standard pattern that this subject deserved; some of
the articles are no longer fully up-to-date, some important
aspects, such as the determination of molecular structures by
X-ray crystallography and certain sub-areas of protein design, are not included, but on the other hand many topics are
treated comprehensively by experts. Taking into account also the fact that there is virtually no other book which reviews
such a wide range of molecular design topics, the present
book can be recommended to everyone who wishes to learn
about this systematic modern method for developing substances with new properties.
Dietmar Schomburg [NB 1065 IE]
Gesellschaft fur Biotechnologische Forschung,
Braunschweig (FRG)
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