Modelling Molecular Structure and Reactivity in 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