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48 积分 2023-12-18 加入
Effective tailor-made force field parameterization of the several Zn coordination environments in the puzzling FTase enzyme: opening the door to the full understanding of its elusive catalytic mechanism
21天前
已完结
Parametrization of Molybdenum Cofactors for the AMBER Force Field
24天前
已完结
Effective tailor-made force field parameterization of the several Zn coordination environments in the puzzling FTase enzyme: opening the door to the full understanding of its elusive catalytic mechanism
2个月前
已完结
Force field design for metalloproteins
2个月前
已完结
Study on Coordination Microstructure andWater Exchange Reaction of Zn<sup>2+</sup> Aqueous Solutions through Molecular Dynamics Simulations Using the ABEEMσ<i>π</i> Polarizable Force Field
2个月前
已关闭
Incremental Scheme for Intermolecular Interactions: Benchmarking the Accuracy and the Efficiency
2个月前
已完结
A point‐charge force field for molecular mechanics simulations of proteins based on condensed‐phase quantum mechanical calculations
2个月前
已完结
All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins
2个月前
已完结
Do Double-Hybrid Exchange–Correlation Functionals Provide Accurate Chemical Shifts? A Benchmark Assessment for Proton NMR
3个月前
已完结
Quantum chemical investigation of interaction sites in zeolites and silica
3个月前
已完结
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