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†ΔG refers to changes in solvation energy on complex formation.
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2015-12-02
相关数据集
Endopolygalacturonase I from Stereum purpureum complexed with a galacturonate at 1.00 A resolution.
Endopolygalacturonase I from Stereum purpureum complexed with a galacturonate at 1.00 A resolution. Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ENDOPOLYGALACTURONASE, ... Autho
Protein Data Bank Japan2024-11-20 更新30
Non-bonded interactions of the docked complexes after the 100-ns simulation time, where H, PS, PA, and A represent hydrogen, pi-sulfur, pi-alkyl, and alkyl bonds, respectively.
Non-bonded interactions of the docked complexes after the 100-ns simulation time, where H, PS, PA, and A represent hydrogen, pi-sulfur, pi-alkyl, and alkyl bonds, respectively.
Figshare2022-08-23 更新00
Protein preparation (1LPB), docked structures of Bromhexine and Orlistat to Pancreatic Lipase, and MD simulations trajectories in 3 replicas.
Data set contains 3 folders: 1) Protein preparation (1LPB) 2) XP Docking of Bromhexine and Orlistat 3) MD Simulation of Bromhexine and Orlistat (3 replicates)
Zenodo2024-11-04 更新00
PDB: 6SF6, Crystal structure of mAb 15A in complex with COMP-epitope P6 (313K, 40°C, 100 ns): random seed #2
Crystal structure of mAb 15A in complex with COMP-epitope P6 (313K, 40°C, 100 ns): random seed #2. Contains PDBs every 50 ns. Includes free binding energy calculations.
Harvard Dataverse2025-12-17 更新00
