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Benchmarking free energy calculations: Analysis of single and double mutations across two simulation software platforms for two protein systems.

PloS one - 1 Jan 2026

Gupta Shivani, Sun Qinfang, Levy Ronald M

Abstract excerpt

Mutation analysis of single and double mutations of proteins including the two widely studied proteins: Staphylococcus nuclease (S. nuclease) and T4 lysozyme, provides critical insights into their stability and fitness. Furthermore, such analysis facilitates a deeper understanding of the complex interplay between a protein's sequence, structural conformation, and functional output. Free Energy Perturbation (FEP)...

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PMID: 41931571
DOI: 10.1371/journal.pone.0335829
PMCID: PMC13048485

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