Title Atomistic approaches in modern biology : from quantum chemistry to molecular simulations / volume editor, Markus Reiher ; with contributions by L. Bertini [and others]

Published Berlin : Springer, 2007

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Description 1 online resource (x, 361 pages) : illustrations (some color) Series Topics in current chemistry ; 268 Topics in current chemistry ; 268. Contents Cover -- Contents -- Quantum Chemical Investigations of Reaction Paths of Metalloenzymes and Biomimetic Models -- The Hydrogenase Example -- Theoretical Bioinorganic Spectroscopy -- First-Principles Approach to Vibrational Spectroscopy of Biomolecules -- Car-Parrinello Molecular Dynamics Simulations and Biological Systems -- QM/MM Methods for Biological Systems -- Transition Path Sampling Simulations of Biological Systems -- PcrA Helicase, a Molecular Motor Studied from the Electronic to the Functional Level -- Author Index Volumes 251-271 -- Subject Index -- Last Page Summary This volume of Topics in Current Chemistry presents an overview of atomistic theoreticalmethodsapplied tomolecular biologicalsystems. Itthus repesents abottom-upview of chemistryonbiologyfroma theoreticalperspective. The chaptersarearrangedsuchthatimportantissuesareconsidered startingfrom a quantum mechanical perspective and proceeding to a molecular mechanics andmoleculardynamicsdescriptionofthemotionoftheelementaryparticles involved(i.e., ofelectronsandatomicnucleiandthenofatomsandmolecules), which are responsible for the properties and function of biomolecules. Depending on the length and time scales relevant for a given phenomenon to be investigated, tailored theoretical methods are required to account for these. If one is interested in large scale motions of molecules, a molecul- mechnanics-based descriptionwillbeappropriate. If, however, chemicalre- tions at local active sites within extended supramolecular ensembles such as metalloproteins shall be described, a quantum chemical descriptions of el- trons and atomic nuclei is most appropriate as such a type of modelling does automatically adjust to any given chemical situation. Whiletheemphasisineachchapterisontheapplicabilityandusefulnessof the various theoretical approaches for a given biological system, the authors made an effort to also provide brief introductions to the foundations of these approaches. It is hoped that each introduction helps to understand the origin of the particular method under consideration. For instance, the?rst chapter providesabriefintroductiontodensityfunctionaltheoryandtime-dependent density functionaltheory in the appendix. This volume is organized in a bottom-up spirit and startswith a review by De Gioia et al. on howchemical reactions at the active site of the hydrogenase metalloenzyme can be analyzed with quantum chemical methods, i.e., with those based onthe fundamental laws ofquantum mechanics Bibliography Includes bibliographical references and index Notes English Print version record In Springer e-books Subject Quantum chemistry -- Methodology Molecular biology -- Methodology Molecular structure. Quantum theory. Molecular Biology -- methods Molecular Structure Quantum Theory Spectrum Analysis -- methods molecular structure. SCIENCE -- Chemistry -- General. Molecular structure. Quantum theory. Spectrum Analysis -- methods. Quantum chemistry -- Methodology. Molecular biology -- Methodology. Molecular biology -- Methods. Science des matériaux. Chimie. Quantum theory Molecular structure Molecular biology -- Methodology Quantum chemistry -- Methodology Form Electronic book Author Reiher, Markus. ISBN 9783540380825 3540380825 9783540380856 354038085X 9786610727391 6610727392 128072739X 9781280727399

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