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Binding data of lead compounds based on MMGB-SA binding energy study.

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https://figshare.com/articles/dataset/Binding_data_of_lead_compounds_based_on_MMGB-SA_binding_energy_study_/6162737 数据链接链接失效反馈

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Binding data of lead compounds based on MMGB-SA binding energy study.

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创建时间：

2018-04-20

结合自由能

MMP-2抑制剂设计

The binding of a series of hydroxamate inhibitors with gelatinase-A is examined to evaluate the viability of calculating free energies of binding, ΔGb, utilizing molecular dynamics (MD) simulations wi

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DataSheet2_Assessing the effect of forcefield parameter sets on the accuracy of relative binding free energy calculations.xlsx

药物分子设计

自由能微扰计算

Software for accurate prediction of protein-ligand binding affinity can be a key enabling tool for small molecule drug discovery. Free energy perturbation (FEP) is a computational technique that can b

NIAID Data Ecosystem60

Molecular docking, ADME properties and synthesis of thiophene sulfonamide derivatives

药物分子设计

计算化学评估

This study investigates the drug-like properties of target molecules containing thiophene sulfonamide groups (7a–7s) using computational molecular docking techniques. The binding interactions of these

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Free energy of binding of cis– and trans-OH inhibitors to CDKs from MMPBSA calculations.

结合自由能

抑制剂设计

All energy values are in kcal/mol and ΔΔGcis-trans = ΔGcis−ΔGtrans.

NIAID Data Ecosystem70

Ensembles Are Required to Handle Aleatoric and Parametric Uncertainty in Molecular Dynamics Simulation

不确定性量化

结合自由能

Classical molecular dynamics is a computer simulation technique that is in widespread use across many areas of science, from physics and chemistry to materials, biology, and medicine. The method conti

Figshare2021-07-19 更新60

Binding data of lead compounds based on MMGB-SA binding energy study.

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