Drugs targeting the μ-opioid receptor (μOR) are the most effective analgesics available but
are also associated with fatal respiratory depression through a pathway that remains …

Interaction fingerprints are vector representations that summarize the three-dimensional
nature of interactions in molecular complexes, typically formed between a protein and a …

Gene activator proteins comprise distinct DNA-binding and transcriptional activation
domains (ADs). Because few ADs have been described, we tested domains tiling all yeast …

Recent studies have shown that G protein coupled receptors (GPCRs) show selective and
promiscuous coupling to different Gα protein subfamilies and yet the mechanisms of the …

G-protein-coupled receptors (GPCRs) are involved in numerous physiological processes
and are the most frequent targets of approved drugs. The explosion in the number of new …

Machine learning-based drug discovery success depends on molecular representation. Yet
traditional molecular fingerprints omit both the protein and pointers back to structural …

Protein folding is a fascinating, not fully understood phenomenon in biology. Molecular
dynamics (MD) simulations are an invaluable tool to study conformational changes in …

Abstract Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) has affected the
lives and livelihood of millions of individuals around the world. It has mutated several times …

Abstract SCoV2-MD (www. scov2-md. org) is a new online resource that systematically
organizes atomistic simulations of the SARS-CoV-2 proteome. The database includes …

T-cell-based immunotherapies hold tremendous potential in the fight against cancer, thanks
to their capacity to specifically targeting diseased cells. Nevertheless, this potential has been …