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" Quantum mechanical simulation methods for studying biological systems : "
editors, Dominique Bicout, Martin Field.
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BL
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760326
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b580299
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editors, Dominique Bicout, Martin Field.
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Quantum mechanical simulation methods for studying biological systems : : Les Houches Workshop, May 2-7, 1995\ editors, Dominique Bicout, Martin Field.
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| Publication Statement
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Berlin ; New York : Springer-Verlag ; Les Ulis : Les Editions de Physique ; Cambridge, MA : PCG Inc., ©1996.
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| Series Statement
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Centre de physique des Houches (Series), 4.
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(xiv, 311 pages) : illustrations.
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| ISBN
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3662096382
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: 9783662096383
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| Contents
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Density functional theory / N.C. Handy --; Practical density functional approaches in chemistry and biochemistry / A. St-Amant --; A quantum chemical view of the initial photochemical event in photosynthesis / M.C. Zerner --; Curve crossing in a protein : coupling of the elementary quantum process to motions of the protein / K. Schulten --; Quantum-classical molecular dynamics : models and applications / P. Bala [and others] --; Quantum dynamics simulation of a small quantum system embedded in a classical environment / H.J.C. Berendsen and J. Mavri --; A tubular view of electron transfer in azurin / J.J. Regan and J.N. Onuchic --; Biological electron transfer : measurement, mechanism, engineering requirements / C.C. Moser and P.L. Dutton --; The photodetachment of an electron from a chloride ion in water studied by quantum molecular dynamics simulation / A. Staib and D. Borgis --; Quantum chemistry of in situ retinal : study of the spectral properties and dark adaptation of Bacteriorhodopsin / I. Logunov and K. Schulten --; Towards an understanding of quantum factors in small ligand geminate recombination to heme proteins / W. Nowak and J.-L. Martin --; A parallel direct SCF method for large molecular systems / T.R. Furlani and H.F. King --; Multigrid electrostatic computations in density functional theory / M.P. Merrick, K.A. Iyer and T.L. Beck --; Symmetry-oriented research of polymers PC program POLSym and DNA / L. Miloševič, A. Damjanovič and M. Damnjanovič.
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| Abstract
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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.
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Biomolecules -- Structure -- Computer simulation -- Congresses.
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Biomolecules -- Structure -- Mathematical models -- Congresses.
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Proteins -- Structure -- Computer simulation -- Congresses.
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Dominique Bicout
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Martin Field
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