Enhanced sampling algorithms have emerged as powerful methods to extend the utility of
molecular dynamics simulations and allow the sampling of larger portions of the …

Machine learning models are poised to make a transformative impact on chemical sciences
by dramatically accelerating computational algorithms and amplifying insights available from …

The animal reservoir of SARS-CoV-2 is unknown despite reports of SARS-CoV-2-related
viruses in Asian Rhinolophus bats,,–, including the closest virus from R. affinis, RaTG13 …

Mixed-matrix membranes (MMMs) have been investigated to render energy-intensive
separations more efficiently by combining the selectivity and permeability performance …

In 2021, Svante, in collaboration with BASF, reported successful scale up of CALF-20
production, a stable MOF with high capacity for post-combustion CO2 capture which exhibits …

Bats are reservoir hosts for many zoonotic viruses. Despite this, relatively little is known
about the diversity and abundance of viruses within individual bats, and hence the …

Metadynamics is an atomistic simulation technique that allows, within the same framework,
acceleration of rare events and estimation of the free energy of complex molecular systems …

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 development of enhanced sampling methods has greatly extended the scope of
atomistic simulations, allowing long-time phenomena to be studied with accessible …

Dynamics has long been recognized to play an important role in heterogeneous catalytic
processes. However, until recently, it has been impossible to study their dynamical behavior …