Quantum Mechanical Simulation Methods for Studying Biological Systems: Les Houches Workshop, May 2-7, 1995

ISBN-13: 9783540608691 / Angielski / Miękka / 1996 / 311 str.

M. Field; D. Bicout; A. Szabo

Opis

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.

Spis treści

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 heure 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.