Rationalizing Protein-Ligand Interactions via the Effective Fragment Potential Method and Structural Data from Classical Molecular Dynamics
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https://purr.purdue.edu/publications/4566/2
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资源简介：
<p>This archive contains the structure and topology files necessary for running molecular dynamics (MD) simulations of ten&nbsp;CDK2-ligand complexes. The structure of the CDK2 receptor used corresponds to the inactive conformation. For the seven&nbsp;complexes analyzed with EFP, the archive includes&nbsp;the representative snapshots and corresponding weights obtained from MD. Additionally, for the CDK2-62K complex,&nbsp;&nbsp;EFP parameter files and the corresponding LibEFP input and output files are provided.&nbsp;</p>
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<p>The archive also contains the hybrid EFP parameter files&nbsp;of capped amino acids&nbsp;obtained from the structural data corresponding to set B for each of the the seven ligands&nbsp;analyzed in the main paper.&nbsp;</p>
提供机构：
Purdue University Research Repository
创建时间：
2024-12-17
