召集会议
发表于 2025-3-21 18:43:26
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污秽
发表于 2025-3-21 20:43:55
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.
女上瘾
发表于 2025-3-22 01:31:37
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..
奖牌
发表于 2025-3-22 06:21:29
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pericardium
发表于 2025-3-22 09:44:38
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.
acolyte
发表于 2025-3-22 15:27:38
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violate
发表于 2025-3-22 19:45:27
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NAVEN
发表于 2025-3-23 00:36:13
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我不死扛
发表于 2025-3-23 04:57:06
Exploring Chemical Reactivity in Enzyme Catalyzed Processes Using QM/MM Methods: An Application toof 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.
耐寒
发表于 2025-3-23 08:45:49
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