QUANTUM MECHANICS SIMULATION METHODS FOR STUDYING BIOLOGICAL SYSTEMS

Le Monde En Tique

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Ouvrage 3-540-60869-9 : QUANTUM MECHANICS SIMULATION METHODS FOR STUDYING BIOLOGICAL SYSTEMS
It is now generally agreed that a deeper understanding of biological processes requires a multi-disciplinary approach employing the tools of biology, chemistry, and physics. Such understanding involves study of biomacromolecules and their functions, which includes how they interact, their reactions, and how information is transmitted between them.
This volume is devoted to quantum mechanical simulation techniques, which have developed rapidly in recent years. It covers quantum mechanical calculations of large systems, molecular dynamics combining quantum and classical algorithms, quantum dynamical simulations, and electron and proton transfer processes in proteins and in solutions.
This volume is devoted to quantum mechanical simulation techniques. It covers quantum mechanical calculations of large systems, molecular dynamics combining quantum and classical algorithms, quantum dynamical simulations, and electron proton transfer processes in proteins in solutions. It is of interest to scientists working in biochemistry, biophysics, and in the field of quantum theory.
Table of Contents
Lecture 1
Density functional theory Lecture 2
Practical density functional approaches in
chemistry and biochemistry Lecture 3
A quantum chemical view of the initial photochemical event in photosynthesis Lecture 4
Curve crossing in a protein: coupling of the
elementary quantum process to motions of the
protein
Lecture 5
Quantum-classical molecular dynamics. Models and applications Lecture 6
Quantum dynamics simulation of a small quantum system embedded in a classical environment
Lecture 7
A tubular view of electron transfer in azurin
Lecture 8
Biological electron transfer: measurement,
mechanism, engineering requirements Lecture 9
The photodetachment of an electron from a
chloride ion in water studied by quantum
molecular dynamics simulation Lecture 10
Quantum chemistry of in situ retinal: study of
the spectral properties and dark adaptation of
Bacteriorhodopsin
Lecture 11
Towards an understanding of quantum factors
in small ligand geminate recombination to heme
proteins
Lecture 12
A parallel direct SCF method for large molecular systems
Lecture 13
Multigrid electrostatic computations in density
functional theory
Lecture 14
Symmetry-oriented research of polymers PC
program POLSym and DNA


Auteur : BICOUT
Editeur : SPRINGER VERLAG
Nombre de pages : 308
Date de publication : 05 1996

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