The potential energy surfaces at the B3LYP-D3 (BJ) level for eight solutes in dilute aqueous
solutions were mapped into simple pairwise additive force field expressions using the …

Molecular dynamics simulations in explicit solvent were applied to predict the hydration free
energies for 23 small organic molecules in blind SAMPL2 test. We found good agreement …

A methodology that combines alchemical free energy calculations (FEP) with machine
learning (ML) has been developed to compute accurate absolute hydration free energies …

The accuracy of water models derived from ab initio molecular dynamics simulations by
means on an improved force‐matching scheme is assessed for various thermodynamic …

An accurate representation of solute–water interactions is necessary for molecular dynamics
simulations of biomolecules that reside in aqueous environments. Modern force fields and …

Simple pairwise potentials for five alkali ions and four halide ions were developed by only
fitting to ab initio MP2 forces with the adaptive force matching (AFM) method. Without fitting …

An approach to a straightforward reparametrization of the general AMBER force field (GAFF)
for small organic solutes and druglike compounds is presented. The parametrization is …

Molecular simulations begin with an underlying energy model or force field and from this can
predict diverse physical properties. However, force fields were often developed with …

Accurate force field parameters, potential energy functions, and receptor-ligand models are
essential for modeling the solvation and binding of drug-like molecules to a receptor. A large …

Here, we computed the aqueous solvation (hydration) free energies of 52 small drug-like
molecules using an all-atom force field in explicit water. This differs from previous studies in …