MM-PBSA Free Energy Components for each models.

NIAID Data Ecosystem2026-03-08 收录

结合自由能

蛋白质-配体相互作用

数据链接：

https://figshare.com/articles/dataset/_MM_PBSA_Free_Energy_Components_for_each_models_/1506112 数据链接链接失效反馈

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资源简介：

All values are in kcal/mol. MM-PBSA Free Energy Components for each models.

创建时间：

2015-08-07

Protein preparation (1LPB), docked structures of Bromhexine and Orlistat to Pancreatic Lipase, and MD simulations trajectories in 3 replicas.

药物虚拟筛选

蛋白质-配体相互作用

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

The results of the MM-GBSA analysis and XP docking as additional materials. Based on the XP docking results, compounds having an XP Gscore < −6 were chosen for MM-GBSA analysis.

分子对接

结合自由能

The results of the MM-GBSA analysis and XP docking as additional materials. Based on the XP docking results, compounds having an XP Gscore < −6 were chosen for MM-GBSA analysis.

NIAID Data Ecosystem00

Grb7 SH2 with inhibitor peptide

蛋白质-配体相互作用

药物靶点结构

Grb7 SH2 with inhibitor peptide

NIAID Data Ecosystem00

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.

分子动力学模拟

蛋白质-配体相互作用

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

PDB: 6SF6, Crystal structure of mAb 15A in complex with COMP-epitope P6 (313K, 40°C, 100 ns): random seed #2

蛋白质-配体相互作用

分子动力学模拟

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

MM-PBSA Free Energy Components for each models.

资源简介：

相关数据集