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Molecular similarity has always been an important conceptual tool
of chemists, yet systematic approaches to molecular similarity
problems have only recently been recognized as a major contributor
to our understanding of molecular properties. Advanced approaches
to molecular similarity analysis have their foundation in quantum
similarity measures, and are important direct or indirect
contributors to some of the predictive theoretical, computational,
and also experimental methods of modern chemistry. This volume
provides a survey of the foundations and the contemporary
mathematical and computational methodologies of molecular
similarity approaches, where special emphasis is given to
applications of similarity studies to a range of practical and
industrially significant fields, such as pharmaceutical drug
design. The authors of individual chapters are leading experts in
various sub-fields of molecular similarity analysis and the related
fundamental theoretical chemistry topics, as well as the relevant
computational and experimental methodologies. Whereas in each
chapter the emphasis is placed on a different area, nevertheless,
the overall coverage and the wide scope of the book provides the
reader with a general yet sufficiently detailed description that
may serve as a good starting point for new studies and applications
of molecular similarity approaches. The editors of this volume are
grateful to the authors for their contributions, and hope that the
readers will find this book a useful and motivating source of
information in the rapidly growing field of molecular similarity
analysis.
INSTEAD OF A "FESTSCHRIFT" In June 1998 Hans Primas turned 70 years
old. Although he himself is not fond of jubilees and although he
likes to play the decimal system of numbers down as contingent,
this is nevertheless a suitable occasion to reflect on the
professional work of one of the rare distinguished contempo rary
scientists who attach equal importance to experimental and
theoretical and conceptual lines of research. Hans Primas'
interests have covered an enormous range: methods and instruments
for nuclear magnetic resonance, theoretical chemistry, C* - and W*
-algebraic formulations of quantum me chanics, the measurement
problem and its various implications, holism and realism in quantum
theory, theory reduction, the work and personality of Wolfgang
Pauli, as well as Jungian psychology. In many of these fields he
provided important and original food for thought, in some cases
going far beyond the everyday business in the scien tific world. As
is the case with other scientists who are conceptually inno vative,
Hans Primas is read more than he is quoted. His influence is due to
his writings. Even with the current flood of publications, he still
performs the miracle of having scientists eagerly awaiting his next
publication."
This NATO Advanced Study Institute centered on large-scale
molecular systems: Quantum mechanics, although providing a general
framework for the description of matter, is not easily applicable
to many concrete systems of interest; classical statistical
methods, on the other hand, allow only a partial picture of the
behaviour of large systems. The aim of the ASI was to present both
aspects of the subject matter and to foster interaction between the
scientists working in these important areas of theoretical physics
and theoretical chemistry. The quantum-mechanical part was mostly
based on the operator-algebraic formulation of quantum mechanics
and comprised quantum statistics of infinite systems with special
em phasis on macroscopic observables, equilibrium conditions,
irreversibility on the one hand, symmetry breaking for molecules in
the radiation field and macroscopic quantum phenomena in the theory
of superconductivity (BCS-theory) on the other hand. In addition,
phase-space methods for many-body systems were also presented.
Statistical physics was the main topic in the other lectures of the
School; much emphasis was put on the statistical features of macros
copic ("large") systems, the lectures dealt with mass and energy
transport im polymers, in gels and in microemulsions, with
aggregation and growth phenomena, with relaxation in complex,
correlated systems, with conduction and optical properties of
polymers, and with the means of describing disordered systems,
above all fractals and related hierarchical models.
At the end of the workshop on "New Theoretical Concepts in Physical
Chemistry," one of the participants made an attempt to present a
first impression of its achievements from his own personal
standpoint. Appar ently his views reflected a general feeling, so
that the organizers thought they would be suitable as a
presentation of the proceedings for future readers. That is the
background from which this foreword was born. The scope of the
workshop is a very broad one. There are contribu tions from
mathematics, physics, crystallography, chemistry and biology; the
problems are approached either by means of axiomatic and rigorous
methods, or at an empirical phenomenological level. This same
diversifi cation can be found in the new basic concepts presented.
Some arise from pure theoretical investigation in C*-algebra or in
quantum probability theory; others from an analysis of very complex
experimental data like nuclear energy levels, or processes on the
frontier between classical and quantum physics; others again have
their origin in the discovery of new ordered structures like the
icosahedral crystal phases, or the knots of DNA molecules; others
follow from the application of ideas like frac tals or chaos to new
fields like spectral theory or chemical reactions. It is to be
expected that readers will have to face the same sort of
difficulties as did the participants in understanding such diverse
languages, in applying themselves to subjects possibly far from
their own experience, and in grasping highly sophisticated new
concepts."
Molecular similarity has always been an important conceptual tool
of chemists, yet systematic approaches to molecular similarity
problems have only recently been recognized as a major contributor
to our understanding of molecular properties. Advanced approaches
to molecular similarity analysis have their foundation in quantum
similarity measures, and are important direct or indirect
contributors to some of the predictive theoretical, computational,
and also experimental methods of modern chemistry. This volume
provides a survey of the foundations and the contemporary
mathematical and computational methodologies of molecular
similarity approaches, where special emphasis is given to
applications of similarity studies to a range of practical and
industrially significant fields, such as pharmaceutical drug
design. The authors of individual chapters are leading experts in
various sub-fields of molecular similarity analysis and the related
fundamental theoretical chemistry topics, as well as the relevant
computational and experimental methodologies. Whereas in each
chapter the emphasis is placed on a different area, nevertheless,
the overall coverage and the wide scope of the book provides the
reader with a general yet sufficiently detailed description that
may serve as a good starting point for new studies and applications
of molecular similarity approaches. The editors of this volume are
grateful to the authors for their contributions, and hope that the
readers will find this book a useful and motivating source of
information in the rapidly growing field of molecular similarity
analysis.
Life must be understood as the result of evolution, and human life
as the emergence of the species Sapiens from the genus Homo of the
family of apes. If the emergence of human life as an evolutionary
fact is coupled with the notion of social life, we are referred to
the constructive production of human life forms, of which social
participation is an integral part. On the one hand, participation
is tied back to the phylogenesis of the species Sapiens, but on the
other hand, it has to be newly acquired and practiced by every
human being in the process of ontogenesis, depending on the
environment. Participation in old age is a separate specification
of the conditions of this process and can be illustrated on the
basis of a large number of empirical findings.
Leben muss als Ergebnis der Evolution aufgefasst werden und
menschliches Leben als die Entstehung der Art Sapiens aus der
Gattung des Homo aus der Familie der Menschenaffen. Wird die
Entstehung menschlichen Lebens als evolutionare Tatsache mit der
Vorstellung sozialen Lebens gekoppelt, werden wir auf die
konstruktive Hervorbringung der menschlichen Lebensformen
verwiesen, deren integraler Bestandteil gesellschaflichte Teilhabe
ist. Teilhabe ist einerseits an die Phylogenese der Art Sapiens
ruckgebunden, muss andererseits aber von jedem Menschen in der
Ontogenese neu erworben und praktiziert werden, wobei er auf Umwelt
angewiesen ist. Teilhabe im Alter ist eine eigene Spezifikation der
Bedingungen dieses Prozesses und lasst sich anhand einer Vielzahl
von empirischen Befunden darstellen.
Das Buch entspringt zwei Vorlesungen, die Hans Primas an der ETH
Zurich gehalten hat. Es vermittelt die Grundlagen der allgemeinen
Spektroskopie und erarbeitet die dazu erforderlichen theoretischen
Hilfsmittel: Thermostatik, statistische Mechanik, Dichteoperatoren,
Dynamik offener Quantensysteme, lineare Antworttheorie. In den
Anwendungen finden sich die Blochschen Gleichungen der
Kernresonanz, Fermis /golden rule/, die Einsteinschen
UEbergangswahrscheinlichkeiten, Linienverbreiterungen u.a.m. Der
besondere Reiz der Darstellung liegt in dem sehr persoenlichen
Zugang, Ergebnis einer jahrzehntelangen kritischen
Auseinandersetzungen mit den theoretischen Grundlagen und einer
herausragenden Literaturkenntnis in Mathematik und den
theoretischen Naturwissenschaften.
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