Stephen E. Farr

Evaluating Electrostatic Embedding MLIP/MM for Relative Binding Free Energy Calculations

Electrostatic embedding improved every accuracy and correlation metric for TYK2 but performed comparably to the classical and mechanical-embedding baselines for CDK2, thrombin, p38 and JNK1, and standard single-molecule energy and charge benchmarks were not good predictors of this target-dependent outcome.