Constant-pH Simulations with the Polarizable Atomic Multipole AMOEBA Force Field.

ABSTRACT: Accurately predicting protein behavior across diverse pH environments remains a significant challenge in biomolecular simulations. Existing constant-pH molecular dynamics (CpHMD) algorithms are limited to fixed-charge force fields, hindering their application to biomolecular systems described by permanent atomic multipoles or induced dipoles. This work overcomes these limitations by introducing the first polarizable CpHMD algorithm in the context of the Atomic Multipole Optimized Energetics for Biomolecular Applications (AMOEBA) force field. Additionally, our implementation in the open-source Force Field X (FFX) software has the unique ability to handle titration state changes for crystalline systems including flexible support for all 230 space groups. The evaluation of constant-pH molecul

SUBMITTER: Thiel AC 

PROVIDER: S-EPMC11008096 | biostudies-literature | 2024 Apr

REPOSITORIES: biostudies-literature