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Modelling molecular structure and reactivity in biological systems /
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| Clasificación: | Libro Electrónico |
|---|---|
| Autores Corporativos: | , , |
| Otros Autores: | |
| Formato: | Electrónico Congresos, conferencias eBook |
| Idioma: | Inglés |
| Publicado: |
Cambridge :
Royal Society of Chemistry,
©2006.
|
| Colección: | Special publication (Royal Society of Chemistry (Great Britain)) ;
no. 304. |
| Temas: | |
| Acceso en línea: | Texto completo |
Tabla de Contenidos:
- 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