| Document Type
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BL
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| Record Number
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989515
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b743885
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| Main Entry
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World Congress of Theoretically Oriented Chemists(7th :2005 :, Cape Town, South Africa)
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| Title & Author
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Modelling molecular structure and reactivity in biological systems /\ edited by Kevin J. Naidoo [and others].
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| Publication Statement
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Cambridge :: Royal Society of Chemistry,, ©2006.
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| Series Statement
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Special publication ;; no. 304
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| Page. NO
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1 online resource (ix, 293 pages) :: illustrations (some color)
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| ISBN
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1615833668
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: 1847555373
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: 9781615833665
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: 9781847555373
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0854046682
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9780854046683
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| Bibliographies/Indexes
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Includes bibliographical references and index.
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| Contents
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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
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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
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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
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| Abstract
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This product is not available separately, it is only sold as part of a set. There are 750 products in the set and these are all sold as one entity.
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| Subject
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Biological systems, Congresses.
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Chemistry, Physical and theoretical, Congresses.
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Molecular structure, Congresses.
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Molecular structure-- Computer simulation, Congresses.
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Reactivity (Chemistry), Congresses.
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Reactivity (Chemistry)-- Computer simulation, Congresses.
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Analytical, Diagnostic and Therapeutic Techniques and Equipment
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Biochemical Phenomena.
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Biological Science Disciplines.
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Biology.
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Chemical Phenomena.
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Chemistry, Pharmaceutical.
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Chemistry.
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Computational Biology.
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Disciplines and Occupations
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Drug Design.
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Drug Discovery.
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Investigative Techniques
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Natural Science Disciplines.
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Pharmacology.
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Phenomena and Processes
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Biological systems.
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Chemistry, Physical and theoretical.
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| Subject
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Chemistry.
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| Subject
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Chemistry.
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| Subject
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Molecular structure-- Computer simulation.
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Molecular structure.
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Physical Theoretical Chemistry.
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Physical Sciences Mathematics.
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Reactivity (Chemistry)
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SCIENCE-- Chemistry-- Computational Molecular Modeling.
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Science.
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Molecular Structure.
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| Dewey Classification
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541.22
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| LC Classification
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QD450.W67 2005eb
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| NLM classification
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2008 I-625
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QD 461W297 2005
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| Added Entry
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Naidoo, Kevin J.
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| Added Entry
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Royal Society of Chemistry (Great Britain)
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World Association of Theoretical and Computational Chemists.
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