Nearly all standard force fields employ the “sum-of-spheres” approximation, which models
intermolecular interactions purely in terms of interatomic distances. Nonetheless, atoms in …

π-interactions are an important motif in chemical and biochemical systems. However, due to
their anisotropic electron densities and complex balance of intermolecular interactions …

Distributed atomic multipole (MTP) moments promise significant improvements over point
charges (PCs) in molecular force fields, as they (a) more realistically reproduce the ab initio …

Short-range repulsion within intermolecular force fields is conventionally described by either
Lennard-Jones (A/r 12) or Born–Mayer (A exp (− Br)) forms. Despite their widespread use …

In this work we propose a strategy based on quantum mechanical (QM) calculations to
parametrize a polarizable force field for use in molecular dynamics (MD) simulations. We …

This Special Topic issue entitled “From Quantum Mechanics to Force Fields” is dedicated to
the ongoing efforts of the theoretical chemistry community to develop a new generation of …

Next-generation molecular force fields deliver accurate descriptions of non-covalent
interactions by employing more elaborate functional forms than their predecessors. Much …

The development of reliable and extensible molecular mechanics (MM) forcefields—fast,
empirical models characterizing the potential energy surface of molecular systems—is …

Currently, all standard force fields for biomolecular simulations use point charges to model
intermolecular electrostatic interactions. This is a fast and simple approach but has …

We present a general methodology for generating accurate and transferable ab initio force
fields, employing the framework of symmetry adapted perturbation theory (SAPT). The …