首页/数据集/Estimation of free binding energies of Tigogenin, Diosgenin and Alogliptin.

Estimation of free binding energies of Tigogenin, Diosgenin and Alogliptin.

NIAID Data Ecosystem2026-05-01 收录

数据链接：

https://figshare.com/articles/dataset/Estimation_of_free_binding_energies_of_Tigogenin_Diosgenin_and_Alogliptin_/25510466 数据链接链接失效反馈

官方服务：

资源简介：

Estimation of free binding energies of Tigogenin, Diosgenin and Alogliptin.

应用场景：

创建时间：

2024-03-29

药物分子设计

肽类模拟物

We report the synthesis of two novel bridged morpholine-proline chimeras 4 and 5, which represent rigid conformationally locked three-dimensional structures wherein the lone pairs of electrons on oxyg

NIAID Data Ecosystem80

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 Affinities for a Series of Selective Inhibitors of Gelatinase-A Using Molecular Dynamics with a Linear Interaction Energy Approach

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

NIAID Data Ecosystem80

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

Estimation of free binding energies of Tigogenin, Diosgenin and Alogliptin.

资源简介：

相关数据集