Highlights•Biomolecular force fields (FFs) have progressed rapidly in the past five
years.•Fixed-charge FF accuracy has improved, but challenges remain for complex …

Quantum chemistry in the form of density functional theory (DFT) calculations is a powerful
numerical experiment for predicting intermolecular interaction energies. However, no …

OpenMM is a molecular dynamics simulation toolkit with a unique focus on extensibility. It
allows users to easily add new features, including forces with novel functional forms, new …

Biomolecular simulation is increasingly central to understanding and designing biological
molecules and their interactions. Detailed, physics‐based simulation methods are …

We have used ab initio molecular dynamics (AIMD) to characterize water properties using
two meta-generalized gradient approximation (meta-GGA) functionals, M06-L-D3 and B97M …

About half a century after its little-known beginnings, the quantum topological approach
called QTAIM has grown into a widespread, but still not mainstream, methodology of …

We report the effect of conformational dynamics on the fluctuations of electric fields in the
active site of the enzyme ketosteroid isomerase (KSI). While KSI is considered to be a rigid …

Learning pair interactions from experimental or simulation data is of great interest for
molecular simulations. We propose a general stochastic method for learning pair …

The field of computational molecular sciences (CMSs) has made innumerable contributions
to the understanding of the molecular phenomena that underlie and control chemical …

Here we report a computational method to improve efficiency of a de novo designed Kemp
eliminase enzyme KE15, by identifying mutations that enhance electric fields and chemical …