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 …

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 …

Hierarchical materials that exhibit order over multiple length scales are ubiquitous in nature.
Because hierarchy gives rise to unique properties and functions, many have sought …

Collective variable-based enhanced sampling methods have been widely used to study
thermodynamic properties of complex systems. Efficiency and accuracy of these enhanced …

Molecular dynamics (MD) simulations are a key computational chemistry technique that
provide dynamic insight into the underlying atomic-level processes in the system under …

Biased sampling of collective variables is widely used to accelerate rare events in molecular
simulations and to explore free energy surfaces. However, computational efficiency of these …

We present an efficient method based on an extension of metadynamics for exploring
complex free energy landscapes (FELs). The method employs two-step metadynamics …

Emergence of antibiotic resistance due to New Delhi metallo-β-lactamase (NDM-1) bacterial
enzymes is of great concern due to their ability to hydrolyze a wide range of antibiotics …

Collective variable (CV)‐based enhanced sampling techniques are widely used today for
accelerating barrier‐crossing events in molecular simulations. A class of these methods …

Hypothesis Interfacial tensions play an important role in dewatering of hydrophilic materials
like nanofibrillated cellulose, and are affected by the molecular organization of water at the …