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Computation of the absolute binding free energy using PMF-based routine.

NIAID Data Ecosystem2026-03-07 收录

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资源简介：

Computation of the absolute binding free energy using PMF-based routine.

应用场景：

创建时间：

2015-01-08

抑制剂设计

分子结合自由能计算

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 Ecosystem60

CL-FEP: An End-State Free Energy Perturbation Approach

分子结合自由能计算

计算药物筛选

The Central Limit Free Energy Perturbation (CL-FEP) approach, based on the Free Energy Perturbation (FEP) theory and the Central Limit (CL) theorem, allows evaluating the FEP identity directly from th

NIAID Data Ecosystem20

Summary of the MM/PBSA Energy (kcal/mol) Component Analysis of the Bilayer Systems of the MD Simulation of the Double Layer Models of Aβ segmental polymorphism.

淀粉样蛋白模拟

分子结合自由能计算

ΔEele, nonsolvent electrostatic potential energy; ΔGPB, electrostatic contributions to the solvation free energy calculated with Poisson-Boltzmann equation; GSA, nonpolar contributions to solvation fr

Figshare2015-12-02 更新10

Divide-and-Conquer ABFE: Improving Free Energy Calculations by Enhancing Water Sampling

分子结合自由能计算

药物结合亲和力预测

Free energy perturbation (FEP) is a promising method for accurately predicting molecular interactions, widely applied in fields such as drug design, materials science, and catalysis. However, FEP calc

Figshare2025-03-24 更新30

Buried Surface Area (BSA).

分子结合自由能计算

蛋白质-配体相互作用

†ΔG refers to changes in solvation energy on complex formation.

Figshare2015-12-02 更新20