We assess the progress in biomolecular modeling and simulation, focusing on structure
prediction and dynamics, by presenting the field's history, metrics for its rise in popularity …

The goal of multiscale modelling of heterogeneous catalytic reactors is the prediction of all
steps, starting from the reaction mechanism at the active centre, the rates of reaction …

Graphene nanosheets have been demonstrated to extract large amounts of lipid molecules
directly out of the cell membrane of bacteria and thus cause serious damage to the cell's …

In recent years, molecular dynamics (MD) simulations with larger time steps have been
performed with the hydrogen-mass-repartitioning (HMR) scheme, where the mass of each …

We present an approach to Langevin dynamics in the presence of holonomic constraints
based on decomposition of the system into components representing geodesic flow …

To enhance efficiency in molecular dynamics simulations, forces that vary slowly are often
evaluated less often than those that vary rapidly. We show that the multiple-time-step …

We propose an incremental construction of multi-time-step integrators to accelerate
polarizable point dipole molecular dynamics while preserving sampling efficiency. We start …

Molecular dynamics is one of the most commonly used approaches for studying the
dynamics and statistical distributions of physical, chemical, and biological systems using …

Multiple time scale molecular dynamics enhances computational efficiency by updating slow
motions less frequently than fast motions. However, in practice, the largest outer time step …

Engineered TiO 2 nanoparticles have been routinely applied in nanotechnology, as well as
in cosmetics and food industries. Despite active experimental studies intended to clarify TiO …