A structure-based molecular modeling approach was performed to identify novel structural characteristics and scaffolds that might represent new classes of HIV-1 non-nucleoside reverse transcriptase ...

By putting a carbon atom in place of a core oxygen, chemists constructed an opioid that blocks pain with less respiratory ...

Accurate extraction of molecular representations is a critical step in the drug discovery process. In recent years, significant progress has been made in molecular representation learning methods, ...

Reactions that alter organic scaffolds by a single atom are already proving useful, but time will tell if they’ll ...

Mitochondria are cell organelles surrounded by a double membrane. In addition to numerous essential functions in the ...

All-atom equilibrium molecular dynamics simulations were employed to investigate the structural and dynamical properties of interfacial water on the magnesium oxide surface. The solid support was ...

As summer kicks into full gear and people are spending more time outside, there's one thing on many people's minds—ticks.