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Mechanisms of polydatin against spinal cord ischemia–reperfusion injury based on network pharmacology, molecular docking and molecular dynamics simulation
3小时前
已完结
Mechanism of Nickel-Catalyzed Selective C–N Bond Activation in Suzuki-Miyaura Cross-Coupling of Amides: A Theoretical Investigation
2个月前
已完结
Gaussian Accelerated Molecular Dynamics: Unconstrained Enhanced Sampling and Free Energy Calculation
2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
2个月前
已完结
Ligand Gaussian Accelerated Molecular Dynamics (LiGaMD): Characterization of Ligand Binding Thermodynamics and Kinetics
2个月前
已完结
Systematic Comparison of the Structural and Dynamic Properties of Commonly Used Water Models for Molecular Dynamics Simulations
2个月前
已完结
Flexible Gaussian Accelerated Molecular Dynamics to Enhance Biological Sampling
2个月前
已完结
GLOW: A Workflow Integrating Gaussian-Accelerated Molecular Dynamics and Deep Learning for Free Energy Profiling
2个月前
已完结
On the utmost importance of the geometry factor of accuracy in the quantum chemical calculations of 31P NMR chemical shifts: New efficient pecG-n (n = 1, 2) basis sets for the geometry optimization procedure
3个月前
已完结
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