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 …

Atomistic simulations play a central role in many fields of science. However, their usefulness
is often limited by the fact that many systems are characterized by several metastable states …

Here we propose the reweighted autoencoded variational Bayes for enhanced sampling
(RAVE) method, a new iterative scheme that uses the deep learning framework of variational …

In modern-day simulations of many-body systems, much of the computational complexity is
shifted to the identification of slowly changing molecular order parameters called collective …

Understanding the structural and energetic requisites of ligand binding toward its molecular
target is of paramount relevance in drug design. In recent years, atomistic free energy …

The aversion of hydrophobic solutes for water drives diverse interactions and assemblies
across materials science, biology, and beyond. Here, we review the theoretical …

Interactions between proteins lie at the heart of numerous biological processes and are
essential for the proper functioning of the cell. Although the importance of hydrophobic …

Obtaining atomistic resolution of drug unbinding from a protein is a much sought-after
experimental and computational challenge. We report the unbinding dynamics of the …

Computational techniques applied to drug discovery have gained considerable popularity
for their ability to filter potentially active drugs from inactive ones, reducing the time scale …

Mammalian metallothioneins (MTs) are a group of cysteine-rich proteins that bind metal ions
in two α-and β-domains and represent a major cellular Zn (II)/Cu (I) buffering system in the …