Markov state models (MSMs) based on molecular dynamics (MD) simulations are routinely
employed to study protein folding, however, their application to functional conformational …

We describe an open-source computational toolkit (AARON: An Automated Reaction
Optimizer for New catalysts) that automates the quantum mechanical geometry optimization …

Ionic liquids (ILs) have a phase variety due to degrees of freedom of hydrogen bonding and
molecular conformations. Liquid, amorphous, and crystal phases of the ILs and their …

The development of enhanced sampling methods to investigate rare but important events
has always been a focal point in the molecular simulation field. Such methods often rely on …

Here, we introduce a new molecule optimization method, MolFinder, based on an efficient
global optimization algorithm, the conformational space annealing algorithm, and the …

In this paper, we first demonstrate a metasurface that offers spectral filter performances not
yet reported for a single-layer metasurface because of the limited number of geometric …

We present a method to sample reactive pathways via biased molecular dynamics
simulations in trajectory space. We show that the use of enhanced sampling techniques …

Ubiquitous ultrafast isomerization is paramount in photoexcited molecules, in which non-
adiabatic coupling among multiple electronic states can occur. We use the pump–probe …

We present two methods to reveal protein–ligand unbinding mechanisms in biased
unbinding simulations by clustering trajectories into ensembles representing unbinding …

Searching for reaction pathways describing rare events in large systems presents a long-
standing challenge in chemistry and physics. Incorrectly computed reaction pathways result …