Metadynamics is a popular enhanced sampling algorithm for computing the free energy
landscape of rare events by using molecular dynamics simulation. Ten years ago, Tiwary …

The sampling problem lies at the heart of atomistic simulations and over the years many
different enhanced sampling methods have been suggested toward its solution. These …

Reactive uptake of dinitrogen pentaoxide (N2O5) into aqueous aerosols is a major loss
channel for NOx in the troposphere; however, a quantitative understanding of the uptake …

Molecular simulations of biological systems tend to be significantly more compute-intensive
than those in materials science and astrophysics, due to important contributions of long …

Photochemical homolysis of hydrogen peroxide (H2O2) occurs widely in nature and is a key
source of hydroxyl radicals (· OH). The kinetics of H2O2 photolysis play a pivotal role in …

Explicit treatment of electronic polarizability in empirical force fields (FFs) represents an
extension over a traditional additive or pairwise FF and provides a more realistic model of …

The binding kinetics of drugs to their targets are gradually being recognized as a crucial
indicator of the efficacy of drugs in vivo, leading to the development of various computational …

Feature selection is essential in the analysis of molecular systems and many other fields, but
several uncertainties remain: What is the optimal number of features for a simplified …

We introduce a rare-event sampling scheme, named Markovian Weighted Ensemble
Milestoning (M-WEM), which inlays a weighted ensemble framework within a Markovian …

Compared to folded proteins, the sequences of intrinsically disordered proteins (IDPs) are
enriched in polar and charged amino acids. Glutamate is one of the most enriched amino …