✨Happy to share my latest work on GROMACS constant pH:
🔗 chemrxiv.org/doi/full/10....
🔬 I parameterized titratable residues for Amber99sb-ildn and OPLS-AA/M force fields for constant pH MD in GROMACS, and benchmarked the accuracy using computational titrations across a set of proteins!
chemrxiv.org
Protein titration benchmark of CHARMM36, Amber99sb-ildn, OPLS-AA/M, and Martini 2 force fields for constant pH molecular dynamics in GROMACS | ChemRxiv
Constant pH molecular dynamics (CpHMD) has emerged as a powerful method for simulating pH-dependent processes in proteins and other biomolecules. The original implementation of the PME-based CpHMD in the GROMACS software included the CHARMM36 and Martini ...
