Implementation and Validation of Titratable Cysteine in GROMACS-Based Constant-pH Molecular Dynamics
Abstract
regime of these residues, while also showing that quantitative accuracy depends sensitively on the local conformational ensemble sampled around the introduced cysteine. Second, the implementation was applied to the reactive Cys106 of DJ-1, placing its titration in the correct acidic regime. Overall, this work establishes a practical cysteine extension of the GROMACS CpHMD framework for biomolecular simulations.
Fields of Study & Subjects
Protein Structure and Dynamics
Enzyme Structure and Function
Computational Drug Discovery Methods
Publication details
- Journal / source
- Journal of Chemical Theory and Computation
- Publisher
- American Chemical Society (ACS)
- Volume
- 22
- Issue
- 12
- Pages
- 6128–6136
- Publication date
- 8 June 2026
- Language
- EN