Accurate calculation of the absolute free energy of binding for drug molecules

Abstract

Free energy calculations based on molecular dynamics and thermodynamic cycles accurately reproduce experimental affinities of diverse bromodomain inhibitors.

Cited by papers we hold 6

• A Computer-Aided Approach for the Discovery of D-Peptides as Inhibitors of SARS-CoV-2 Main Protease · 2022
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• Phytogenic Products and Phytochemicals as a Candidate Strategy to Improve Tolerance to Coronavirus · 2020
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• Identify potent SARS-CoV-2 main protease inhibitors via accelerated free energy perturbation-based virtual screening of existing drugs · 2020
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• Advances in Molecular Dynamics Simulations and Enhanced Sampling Methods for the Study of Protein Systems · 2020
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• Thermodynamics and Kinetics of Drug-Target Binding by Molecular Simulation · 2020
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• Effect of mutations on binding of ligands to guanine riboswitch probed by free energy perturbation and molecular dynamics simulations · 2019
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