Molecular docking has become an important component of the drug discovery process.
Since first being developed in the 1980s, advancements in the power of computer hardware …

Photopharmacology is an attractive approach for achieving targeted drug action with the use
of light. In photopharmacology, molecular photoswitches are introduced into the structure of …

NAMD is a molecular dynamics program designed for high-performance simulations of very
large biological objects on CPU-and GPU-based architectures. NAMD offers scalable …

Starting from our previous finding of 14 known drugs as inhibitors of the main protease
(Mpro) of SARS-CoV-2, the virus responsible for COVID-19, we have redesigned the weak …

We introduce the Open Force Field (OpenFF) 2.0. 0 small molecule force field for drug-like
molecules, code-named Sage, which builds upon our previous iteration, Parsley. OpenFF …

Proteins are the molecular machinery of the human body, and their malfunctioning is often
responsible for diseases, making them crucial targets for drug discovery. The three …

Alchemical free energy calculations are a useful tool for predicting free energy differences
associated with the transfer of molecules from one environment to another. The hallmark of …

G protein–coupled receptors (GPCRs) constitute the largest family of membrane proteins in
the human genome and are important therapeutic targets. During the last decade, the …

Hydrogen-bond donors are seen to cause more problems for drug designers than hydrogen-
bond acceptors. Most of the polarity in drug-like compounds comes from hydrogen-bond …

The COVID-19 pandemic caused by severe acute respiratory syndrome coronavirus 2
(SARS-CoV-2) has become a global crisis. There is no therapeutic treatment specific for …