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Titlebook: Quantum Modeling of Complex Molecular Systems; Jean-Louis Rivail,Manuel Ruiz-Lopez,Xavier Assfeld Book 2015 Springer International Publish

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发表于 2025-3-21 18:43:26 | 显示全部楼层 |阅读模式
书目名称Quantum Modeling of Complex Molecular Systems
编辑Jean-Louis Rivail,Manuel Ruiz-Lopez,Xavier Assfeld
视频video
概述Edited by a well known academic of international distinction.Introduces new insights into structure/activity relationships.Includes state-of-the-art molecular modelling studies of very large systems.I
丛书名称Challenges and Advances in Computational Chemistry and Physics
图书封面Titlebook: Quantum Modeling of Complex Molecular Systems;  Jean-Louis Rivail,Manuel Ruiz-Lopez,Xavier Assfeld Book 2015 Springer International Publish
描述.This multi-author contributed volume includes methodological advances and original applications to actual chemical or biochemical phenomena which were not possible before the increased sophistication of modern computers. The chapters contain detailed reviews of the developments of various computational techniques, used to study complex molecular systems such as molecular liquids and solutions (particularly aqueous solutions), liquid-gas, solid-gas interphase and biomacromolecular systems..Quantum modeling of complex molecular systems is a useful resource for graduate students and fledgling researchers and is also an excellent companion for research professionals engaged in computational chemistry, material science, nanotechnology, physics, drug design, and molecular biochemistry..
出版日期Book 2015
关键词Enzymes Mechanisms Modeling; Molecular Dynamics Enzymes; Molecular Materials; Molecular Modeling Enzyme
版次1
doihttps://doi.org/10.1007/978-3-319-21626-3
isbn_softcover978-3-319-36142-0
isbn_ebook978-3-319-21626-3Series ISSN 2542-4491 Series E-ISSN 2542-4483
issn_series 2542-4491
copyrightSpringer International Publishing Switzerland 2015
The information of publication is updating

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发表于 2025-3-21 20:43:55 | 显示全部楼层
QM/MM Approaches for the Modeling of Photoinduced Processes in Biological Systems,ates involved in the processes. Specific problems related to the modeling of stationary properties and correlations, as well as reactive events will be analyzed and the computational tools developed so far within the QM/MM framework to solve them will be described.
发表于 2025-3-22 01:31:37 | 显示全部楼层
Book 2015as interphase and biomacromolecular systems..Quantum modeling of complex molecular systems is a useful resource for graduate students and fledgling researchers and is also an excellent companion for research professionals engaged in computational chemistry, material science, nanotechnology, physics, drug design, and molecular biochemistry..
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Recent Progress in Adaptive-Partitioning QM/MM Methods for Born-Oppenheimer Molecular Dynamics,partitioning (AP) schemes. Initially developed for the studies of solvated ions and molecules, AP methods have been extended to model large molecules, such as biopolymers, to monitor the exchange of solvent molecules between a protein active site and the bulk solvent, and to describe proton hopping in water via the Grotthuss mechanism.
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Exploring Chemical Reactivity in Enzyme Catalyzed Processes Using QM/MM Methods: An Application to of Transition State Theory provided that the adequate simulations are carried out. Protein dynamics, quantum tunnelling effects and conformational diversity are essential ingredients to explain the complex behaviour of these amazing molecular machineries.
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