Configurational entropies.

Figshare2015-12-02 更新2026-04-29 收录

蛋白质-配体相互作用

构型熵计算

数据链接：

https://figshare.com/articles/dataset/_Configurational_entropies_/668924 数据链接链接失效反馈

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资源简介：

Entropy contributions to the free energies calculated on binding site residues for the free and bound MHC.

创建时间：

2015-12-02

Endopolygalacturonase I from Stereum purpureum complexed with a galacturonate at 1.00 A resolution.

晶体结构解析

蛋白质-配体相互作用

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

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

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

E. coli NfsA with nitrofurantoin

蛋白质-配体相互作用

硝基还原酶NfsA

E. coli NfsA with nitrofurantoin

NIAID Data Ecosystem10

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

Configurational entropies.

资源简介：

相关数据集