Recent Developments in Linear Interaction Energy Based Binding Free Energy Calculations

Recent Developments in Linear Interaction Energy Based Binding Free Energy Calculations

The linear interaction energy (LIE) approach is an end–point method to compute binding affinities. As such it combines explicit conformational sampling (of the protein-bound and unbound-ligand states) with efficiency in calculating values for the protein-ligand binding free energy ΔGbind. This persp...

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Bibliographic Details
Main Authors:	Eko Aditya Rifai, Marc van Dijk, Daan P. Geerke
Format:	Article
Language:	English
Published:	Frontiers Media S.A. 2020-06-01
Series:	Frontiers in Molecular Biosciences
Subjects:	binding affinity computation free energy calculation molecular simulation linear interaction energy protein flexibility binding promiscuity
Online Access:	https://www.frontiersin.org/article/10.3389/fmolb.2020.00114/full

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