intricacy
发表于 2025-3-25 06:10:58
,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
单色
发表于 2025-3-25 07:41:00
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头脑冷静
发表于 2025-3-25 12:24:54
,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
偶像
发表于 2025-3-25 19:52:57
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maintenance
发表于 2025-3-25 20:55:57
,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
木质
发表于 2025-3-26 02:54:30
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正面
发表于 2025-3-26 05:30:53
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放气
发表于 2025-3-26 12:09:23
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陪审团
发表于 2025-3-26 14:56:34
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
挖掘
发表于 2025-3-26 20:27:06
,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