Recent Developments in Free Energy Calculations for Drug Discovery

Recent Developments in Free Energy Calculations for Drug Discovery

The grand challenge in structure-based drug design is achieving accurate prediction of binding free energies. Molecular dynamics (MD) simulations enable modeling of conformational changes critical to the binding process, leading to calculation of thermodynamic quantities involved in estimation of bi...

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Bibliographic Details
Main Authors: Edward King, Erick Aitchison, Han Li, Ray Luo
Format: Article
Language:English
Published: Frontiers Media S.A. 2021-08-01
Series:Frontiers in Molecular Biosciences
Subjects:
binding affinity
free energy simulation
drug discovery
molecular dynamics
MM-PBSA
lie
Online Access:https://www.frontiersin.org/articles/10.3389/fmolb.2021.712085/full

Internet

https://www.frontiersin.org/articles/10.3389/fmolb.2021.712085/full

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