Titlebook: Atomistic Approaches in Modern Biology; From Quantum Chemist Markus Reiher Book 2007 Springer-Verlag Berlin Heidelberg 2007 biological mole

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,PcrA Helicase, a?Molecular Motor Studied from the Electronic to the Functional Level, simulationsare used to study the catalytic ATP hydrolysis event and its coupling to protein conformational changes.Molecular dynamics simulations then provide a?means of studying overall PcrA function on a?nanosecondtime scale. Finally, to reach physiologically relevant time scales, i.e., milliseco

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,Auswertung zu den Standard-Führungsstilen,ndard method for obtainingthe electronic structure during a?CPMD simulation. QM/MM approaches, which combine the CPMD methodfor a?core region with a?classical description of its environment, are also reviewed. These schemesprovide a?more reliable description of biological systems, whose properties a

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,Quantum Chemical Investigations of Reaction Paths of Metalloenzymes and Biomimetic Models – The Hydar, the continuous increase in reliability and speed ofquantum chemical methods has recently allowed the investigation of very complex molecular systems, suchas biological macromolecules. In this contribution, we present applications of quantum chemical methodsto the investigation of reaction paths

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Transition Path Sampling Simulations of Biological Systems, mechanics in trajectory space, transition pathsampling can be applied to identify mechanisms and determine rate constants. Here we review the basic ideasand algorithms of transition path sampling and discuss some recent applications of this methodology to problemsin molecular biology including prot

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,PcrA Helicase, a?Molecular Motor Studied from the Electronic to the Functional Level,sport, energy metabolism, and DNA processing. Theiroperation cycle spans a?wide range of length and time scales, from the localized and fast chemicalreaction in the catalytic site(s) to the large scale and much slower conformational motions involved inthe motors‘ physiological function. From a?compu