Binding free energies of bromodomain inhibitors are calculated with recently formulated
approaches, namely ESMACS (enhanced sampling of molecular dynamics with …

Mutations that lead to drug resistance limit the efficacy of antibiotics, antiviral drugs, targeted
cancer therapies, and other treatments. Accurately calculating protein–drug binding affinity …

Porcine reproductive and respiratory syndrome virus (PRRSV) is a global health problem for
pigs. PRRSV is highly destructive and responsible for significant losses to the swine …

The drug discovery process currently employed in the pharmaceutical industry typically
requires about 10 years and $2–3 billion to deliver one new drug. This is both too expensive …

Uncertainty quantification (UQ) is rapidly becoming a sine qua non for all forms of
computational science out of which actionable outcomes are anticipated. Much of the …

The quest for new antifungal and antitubercular drugs is a need of the hour because of
morbid co-pathogenesis and an increase in immunocompromised patients. One of the ways …

Synthetic nanopores made from DNA replicate the key biological processes of transporting
molecular cargo across lipid bilayers. Understanding transport across the confined lumen of …

Ion channels are fundamental biological devices that act as gates in order to ensure
selective ion transport across cellular membranes; their operation constitutes the molecular …

We subject a series of five protein–ligand systems which contain important SARS-CoV-2
targets, 3-chymotrypsin-like protease (3CLPro), papain-like protease, and adenosine ribose …

Bisphenol A (BPA) is a very important chemical from the commercial perspective. Many
useful products are made from it, so its production is increasing day by day. It is widely …