Molecular dynamics simulations have become indispensable for exploring complex
biological processes, yet their limitations in capturing rare events hinder our understanding …

A wide range of density functional methods and basis sets are available to derive the
electronic structure and properties of molecules. Quantum mechanical calculations are too …

With the increasing global energy demand, unconventional oil and gas, especially shale
gas, have become an important natural gas resource. In the modern petroleum engineering …

Simulating large molecular systems over long timescales requires force fields that are both
accurate and efficient. In recent years, E (3) equivariant neural networks have lifted the …

The next generation of force fields for molecular dynamics will be developed using a wealth
of data. Training systematically with experimental data remains a challenge, however …

We incorporated Espaloma forcefield parameterization into MoSDeF tools for performing
molecular dynamics simulations of organic molecules with HOOMD-Blue. We compared …

Computational molecular design—the endeavor to design molecules, with various missions,
aided by machine learning and molecular dynamics approaches—has been widely applied …

Alchemical free energy methods using molecular mechanics (MM) force fields are essential
tools for predicting thermodynamic properties of small molecules, especially via free energy …

Solid polymer electrolytes are an exciting solution for safe and stable solid lithium electrode
battery systems but are hindered by low ionic conductivity and low lithium transference. All …

Symmetry plays a vital role in structure-based drug discovery—regardless of rotation,
translation, and reflection in the E (3) group, the behavior of the biomolecular system should …