Large-scale computational molecular models provide scientists a means to investigate the
effect of microscopic details on emergent mesoscopic behavior. Elucidating the relationship …

The Martini model, a coarse‐grained force field for molecular dynamics simulations, has
been around for nearly two decades. Originally developed for lipid‐based systems by the …

Molecular dynamics (MD) simulations have become increasingly useful in the modern drug
development process. In this review, we give a broad overview of the current application …

Molecular dynamics simulations provide a mechanistic description of molecules by relying
on empirical potentials. The quality and transferability of such potentials can be improved …

To date, no effective vaccines or therapies are available against the severe acute respiratory
syndrome coronavirus 2 (SARS-CoV-2), the causative pandemic agent of the coronavirus …

A generalized understanding of protein dynamics is an unsolved scientific problem, the
solution of which is critical to the interpretation of the structure-function relationships that …

The molecular details involved in the folding, dynamics, organization, and interaction of
proteins with other molecules are often difficult to assess by experimental techniques …

Many biological processes involve large-scale changes in membrane shape. Computer
simulations of these processes are challenging since they occur across a wide range of …

In this review, we report recent progress in the field of supercooled water. Due to its
uniqueness, water presents numerous anomalies with respect to most simple liquids …

Candida dubliniensis is an opportunistic pathogen associated with oral and invasive fungal
infections in immune-compromised individuals. Furthermore, the emergence of C …