ABCG2: A Milestone Charge Model for Accurate Solvation Free Energy Calculation.

ABSTRACT: In this report, we describe the development and validation of ABCG2, a new charge model with milestone free energy accuracy, while allowing instantaneous atomic charge assignment for arbitrary organic molecules. In combination with the second-generation general AMBER force field (GAFF2), ABCG2 led to a root-mean-square error (RMSE) of 0.99 kcal/mol on the hydration free energy calculation of all 642 solutes in the FreeSolv database, for the first time meeting the chemical accuracy threshold through physics-based molecular simulation against the golden-standard data set. Against the Minnesota Solvation Database, the solvation free energy calculation on 2068 pairs of a range of organic solutes in diverse solvents led to an RMSE of 0.89 kcal/mol. The 1913 data points of transfer free energies

SUBMITTER: He X 

PROVIDER: S-EPMC11948320 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature