Molecular dynamics simulations of membranes and membrane proteins serve as
computational microscopes, revealing coordinated events at the membrane interface. As G …

Since its inception nearly a half century ago, CHARMM has been playing a central role in
computational biochemistry and biophysics. Commensurate with the developments in …

Morphine and fentanyl are among the most used opioid drugs that confer analgesia and
unwanted side effects through both G protein and arrestin signaling pathways of μ-opioid …

Abstract Clade 2.3. 4.4 b H5N1 is causing an unprecedented outbreak in dairy cows in the
United States. To understand if recent H5N1 viruses are changing their receptor use, we …

Molecular modeling and simulation play important roles in biomedical research as they
provide molecular-level insight into the underlying mechanisms of biological functions that …

Molecular modeling and simulation are invaluable tools for nanoscience that predict
mechanical, physicochemical, and thermodynamic properties of nanomaterials and provide …

Oncogenic Kras-activated pancreatic ductal adenocarcinoma (PDAC) cells highly rely on an
unconventional glutamine catabolic pathway to sustain cell growth. However, little is known …

The power of quantum chemistry to predict the ground and excited state properties of
complex chemical systems has driven the development of computational quantum chemistry …

Folates are essential nutrients with important roles as cofactors in one-carbon transfer
reactions, being heavily utilized in the synthesis of nucleic acids and the metabolism of …

GPR84 is an orphan class AG protein-coupled receptor (GPCR) that is predominantly
expressed in immune cells and plays important roles in inflammation, fibrosis, and …