Towards a purely physics-based computational binding affinity estimation

被引：1

作者：

Polasa, Adithya ^{[1
]}

Moradi, Mahmoud ^{[1
]}

机构：

[1] Univ Arkansas, Fayetteville, AR 72701 USA

来源：

NATURE COMPUTATIONAL SCIENCE | 2023年 / 3卷 / 01期

关键词：

FREE-ENERGIES;

D O I：

10.1038/s43588-023-00396-4

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

Determining whether a drug candidate has sufficient affinity to its target is a critical part of drug development. A purely physics-based computational method was developed that uses non-equilibrium statistical mechanics approaches alongside molecular dynamics simulations. This technique could enable researchers to accurately estimate the binding affinities of potential drug candidates.

引用

页码：10 / 10

页数：1

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