Molecular dynamics (MD) has evolved into a ubiquitous, versatile and powerful
computational method for fundamental research in science branches such as biology …

The recent outbreak of the deadly coronavirus disease 19 (COVID‐19) pandemic poses
serious health concerns around the world. The lack of approved drugs or vaccines continues …

Many applications in chemistry, biology, and energy storage/conversion research rely on
molecular simulations to provide fundamental insight into structural and transport properties …

Molecular modeling and simulations are invaluable tools for the polymer science and
engineering community. These computational approaches enable predictions and provide …

At present the most successful rechargeable battery is the Li-ion battery, due to the small
size, high energy density, and low reduction potential of Li. Computational materials science …

Molecular Dynamics (MD) Simulations is increasingly used as a powerful tool to study
protein structure-related questions. Starting from the early simulation study on the …

In atomistic simulations, pseudo-dynamical relaxation schemes often exhibit better
performance and accuracy in finding local minima than line-search-based descent …

Nature has devised intrinsic electric fields (IEFs) that are engaged in electrostatic catalysis of
enzymes. But, how does the IEF target its function in enzymes that involve several reaction …

Optimal design of polymers is a challenging task due to their enormous chemical and
configurational space. Recent advances in computations, machine learning, and increasing …

Here we present a program aimed at free-energy calculations in molecular systems. It
consists of a series of routines that can be interfaced with the most popular classical …