ArticleJournal of chemical theory and computation2026
Implementation and Validation of Titratable Cysteine in GROMACS-Based Constant-pH Molecular Dynamics.
Article in Journal of chemical theory and computation, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Cysteine is a chemically versatile amino acid whose protonation state is central to catalysis, redox regulation, and covalent ligand recognition. Despite the growing availability of constant-pH molecular dynamics (CpHMD) methods, cysteine is not included among the standard titratable residues of the GROMACS-based λ-dynamics implementation developed by Aho, Buslaev, and co-workers. Here, we introduce a titratable cysteine residue, CYST, for this framework and integrate it into the phbuilder workflow. The implementation describes the thiol/thiolate equilibrium of reduced cysteines within a fixed redox topology, while disulfide-linked cysteines are retained as nontitratable covalent states defined
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