Computational and theoretical tools for understanding biological processes at the molecular level is an exciting and innovative area of science. Using these methods to study the structure, dynamics and reactivity of biomacromolecules in solution, computational chemistry is becoming an essential tool, complementing the more traditional methods for structure and reactivity determination. Modelling Molecular Structure and Reactivity in Biological Systems covers three main areas in computational chemistry; structure (conformational and electronic), reactivity and design. Initial sections focus on the link between computational and spectroscopic methods in the investigation of electronic structure. The use of Free Energy calculations for the elucidation of reaction mechanisms in enzymatic systems is also discussed. Subsequent sections focus on drug design and the use of database methods to determine ADME (absorption, distribution, metabolism, excretion) properties. This book provides a complete reference on state of the art computational chemistry practised on biological systems. It is ideal for researchers in the field of computational chemistry interested in its application to biological systems.
Computational and theoretical tools for understanding biological processes at the molecular level is an exciting and innovative area of science. Using these methods to study the structure, dynamics and reactivity of biomacromolecules in solution, computational chemistry is becoming an essential tool, complementing the more traditional methods for structure and reactivity determination. Modelling Molecular Structure and Reactivity in Biological Systems covers three main areas in computational chemistry; structure (conformational and electronic), reactivity and design. Initial sections focus on the link between computational and spectroscopic methods in the investigation of electronic structure. The use of Free Energy calculations for the elucidation of reaction mechanisms in enzymatic systems is also discussed. Subsequent sections focus on drug design and the use of database methods to determine ADME (absorption, distribution, metabolism, excretion) properties. This book provides a complete reference on state of the art computational chemistry practised on biological systems. It is ideal for researchers in the field of computational chemistry interested in its application to biological systems.
Part One: Molecular Conformation and Electronic Structure of
Biomolecules;
ELECTOWEAK QUANTUM CHEMISTRY AND THE DYNAMICS OF PARITY VIOLATION
IN CHIRAL MOLECULES;
CHARACTERIZATION OF PROTEIN FOLDING/UNFOLDING AT ATOMIC
RESOLUTION;
THE ROLE OF ATTRACTIVE FORCES ON THE DEWETTING OF LARGE HYDROPHOTIC
SOLUTES;
STRUCTURE AND MECHANISM OF THE ATPASE VCP/P97: COMPUTATIONAL
CHALLENGES FOR STRUCTURE DETERMINATION AT LOW RESOLUTION;
THEORETICAL ANALYSIS OF MECHANOCHEMICAL COUPLING IN THE
BIOMOLECULAR MOTOR MYOSIN;
MOLECULAR DYNAMICS AND NEUTRON DIFFRACTION STUDIES OF THE
STRUCTURING OF WATER BY CARBOHYDRATES AND OTHER SOLUTES;
Part Two: Chemical Reactivity in Biological Surroundings;
FROM PRION PROTEIN TO ANTICANCER DRUGS: QM/MM CAR-PARRINELLO
SIMULATIONS OF BIOLOGICAL SYSTEMS WITH TRANSITION METAL IONS;
SIMULATIONS OF ENZYME REACTION MECHANISMS IN ACTIVE SITES:
ACCOUNTING FOR AN ENVIRONMENT WHICH IS MUCH MORE THAN A SOLVENT
PERTURBATION;
THEORETICAL STUDIES OF PHOTODYNAMIC DRUGS AND PHOTOTOXIC
REACTIONS;
ACID/BASE PROPERTIES OF RADICALS INVOLVED IN ENZYME-MEDIATED
1,2-MIGRATION REACTIONS;
DEVELOPMENT OF A HETEROGENEOUS DIELECTRIC GENERALIZED BORN MODEL
FOR THE IMPLICIT MODELING OF MEMBRANE ENVIRONMENTS;
ASSESSMENT AND TUNING OF A POISSON BOLTZMANN PROGRAM THAT UTILIZES
THE SPECIALIZED COMPUTER CHIP MD-GRAPE-2 AND ANALYSIS OF THE EFFECT
OF COUNTER IONS;
INTRINSIC ISOTOPE EFFECTS- THE HOLY GRAAL OF STUDIES OF
ENZYME-CATALYZED REACTIONS;
SUICIDE INACTIVATION IN THE COENZYME B12-DEPENDENT ENZYME DIOL
DEHYDRATASE;
SIMULATIONS OF PHOSPORYL TRANSFER REACTONS USING MULTI-SCALE
QUANTUM MODELS;
SELECTIVITY AND AFFINITY OF MATRIX METALLOPROTEINASE
INHIBITORS;
INVESTIGATIONS OF CATALYTIC REACTION MECHANISMS OF BIOLOGICAL
MACROMOLECULES BY USING FIRST PRINCIPLES AND COMBINED CLASSICAL
MOLECULAR DYNAMICS METHODS;
Part Three: Toward Drug Discovery;
CHANGING PARADIGMS IN DRUG DISCOVERY;
A TALE OF TWO STATES: REACTIVITY OF CYTOCROME P450 ENZYMES;
THE ROLE AND LIMITATIONS OF COMPUTATIONAL CHEMISTRY IN DRUG
DISCOVERY;
IMPROVING CATALYTIC ANTIBODIES BY MEANS OF COMPUTATIONAL
TECHNIQUES;
THE "THEORETICAL" CHEMISTRY OF ALZHEIMER'S DISEASE: THE RADICAL
MODEL;
MECHANISTIC MODELING IN DRUG DISCOVERY: MMP-3 AND THE HERG CHANNEL
AS EXAMPLES;
Subject Index
This volume, by concentrating on the major theme of applications in
biology, has nicely overcome this limitation and forms a very
useful source of "state of the art" information about computational
modelling of biological systems. I have no hesitation in
recommending this book to both academic and industrial researchers
in this area.
*Journal of Medicinal Chemistry, 2007, Vol.50, No.19 (David J
Livingstone)*
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