Robust Prediction of Relative Binding Energies for Protein-Protein Complex Mutations Using Free Energy Perturbation Calculations.

doi:10.1016/j.jmb.2024.168640

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Article

Robust Prediction of Relative Binding Energies for Protein-Protein Complex Mutations Using Free Energy Perturbation Calculations.

Journal of molecular biology - 15 Aug 2024

Sampson Jared M, Cannon Daniel A, Duan Jianxin, Epstein Jordan C K, Sergeeva Alina P, Katsamba Phinikoula S, Mannepalli Seetha M, Bahna Fabiana A, Adihou Hélène, Guéret Stéphanie M, Gopalakrishnan Ranganath, Geschwindner Stefan, Rees D Gareth, Sigurdardottir Anna, Wilkinson Trevor, Dodd Roger B, De Maria Leonardo, Mobarec Juan Carlos, Shapiro Lawrence, Honig Barry, Buchanan Andrew, Friesner Richard A, Wang Lingle

Abstract excerpt

Computational free energy-based methods have the potential to significantly improve throughput and decrease costs of protein design efforts. Such methods must reach a high level of reliability, accuracy, and automation to be effectively deployed in practical industrial settings in a way that impacts protein design projects. Here, we present a benchmark study for the calculation of relative changes in...

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PMID: 38844044
DOI: 10.1016/j.jmb.2024.168640
PMCID: PMC11339910

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PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 7 Sept 2026. Manifest publication-graph-cohort-2026-09-08.1.

Source receipt: pubmed, retrieved 7 Sept 2026.

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