Jon R. Maple

TL;DR: Together, the improvements made to both the small molecule and protein force field lead to a high level of accuracy in predicting protein-ligand binding measured over a wide range of targets and ligands (less than 1 kcal/mol RMS error) representing a 30% improvement over earlier variants of the OPLS force field.

TL;DR: An overview of the IMPACT molecular mechanics program is provided with an emphasis on recent developments and a description of its current functionality and a status report for the fixed charge and polarizable force fields is included.

TL;DR: The derivation of polarizability, electrostatic, exchange repulsion, and torsion parameters from ab initio data is described, along with the use of experimental solvation energies for determining parameters for the solvation model.

TL;DR: The results for liquid-state simulations using polarizable parameters derived by fitting to the PS-LMP2 binding energies appear to produce better results when compared with experimental data, and the convergence issues associated with the alternative MP2 formulation remain to be investigated.

TL;DR: A neural network potential energy function for use in drug discovery is developed, with chemical element support extended from 41% to 94% of druglike molecules based on ChEMBL, substantially better than the previous state of the art.