A central quantity of interest in molecular biology and medicine is the free energy of binding
of a molecule to a target biomacromolecule. Until recently, the accurate prediction of binding …

The amount of data collected and managed in (bio) medicine is ever-increasing. Thus, there
is a need to rapidly and efficiently collect, analyze, and characterize all this information …

We develop a generalizable AI-driven workflow that leverages heterogeneous HPC
resources to explore the time-dependent dynamics of molecular systems. We use this …

We present a supercomputer-driven pipeline for in silico drug discovery using enhanced
sampling molecular dynamics (MD) and ensemble docking. Ensemble docking makes use …

Although individually rare, collectively more than 7,000 rare diseases affect about 10% of
patients. Each of the rare diseases impacts the quality of life for patients and their families …

The process of drug discovery involves a search over the space of all possible chemical
compounds. Generative Adversarial Networks (GANs) provide a valuable tool towards …

Mutations in glucocerebrosidase cause the lysosomal storage disorder Gaucher's disease
and are the most common risk factor for Parkinson's disease. Therapies to restore the …

β-coronavirus (CoVs) alone has been responsible for three major global outbreaks in the
21st century. The current crisis has led to an urgent requirement to develop therapeutics …

Abstract Phosphodiesterase-4B (PDE4B), a sub-type of PDE4, is highly expressed in the
brain and associated with schizophrenia, neuroinflammation, and cognition. A selective …

Analyzing large volumes of high-dimensional data requires dimensionality reduction: finding
meaningful low-dimensional structures hidden in their high-dimensional observations. Such …