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140 积分 2025-01-09 加入
ABCG2: A Milestone Charge Model for Accurate Solvation Free Energy Calculation
12小时前
已完结
Direct Catalytic Asymmetric Michael Reaction of Hydroxyketones: Asymmetric Zn Catalysis with a Et2Zn/Linked-BINOL Complex
1个月前
已完结
Application of Indolyl Ynones in the Construction of Chiral Carbazoles and Pyrroloindolines by Organo and Metal Sequential Catalysis
1个月前
已完结
Mechanisms of polydatin against spinal cord ischemia–reperfusion injury based on network pharmacology, molecular docking and molecular dynamics simulation
3个月前
已完结
Mechanism of Nickel-Catalyzed Selective C–N Bond Activation in Suzuki-Miyaura Cross-Coupling of Amides: A Theoretical Investigation
5个月前
已完结
Gaussian Accelerated Molecular Dynamics: Unconstrained Enhanced Sampling and Free Energy Calculation
5个月前
已完结
Assessment of GAFF2 and OPLS-AA General Force Fields in Combination with the Water Models TIP3P, SPCE, and OPC3 for the Solvation Free Energy of Druglike Organic Molecules
5个月前
已完结
Ligand Gaussian Accelerated Molecular Dynamics (LiGaMD): Characterization of Ligand Binding Thermodynamics and Kinetics
5个月前
已完结
Systematic Comparison of the Structural and Dynamic Properties of Commonly Used Water Models for Molecular Dynamics Simulations
5个月前
已完结
Flexible Gaussian Accelerated Molecular Dynamics to Enhance Biological Sampling
5个月前
已完结
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