Molecular Dynamics

Predicting the duration of action of β2-adrenergic receptor agonists: Ligand and structure-based approaches.

Agonists of the β2 adrenergic receptor (ADRB2) are an important class of medications used for the treatment of respiratory diseases.

Chiesa, L.

One class classification for the detection of β2 adrenergic receptor agonists using single-ligand dynamic interaction data.

G protein-coupled receptors are involved in many biological processes, relaying the extracellular signal inside the cell.

Chiesa, L.

MD simulations in Pseudo-Particle Fluids: Applications to active-site Protein Complexes

Truncated protein-ligand active-site complexes were studied by molecular dynamics simulations.

Kern, P.

Molecular modeling of an antigenic complex between a viral peptide and a class I major histocompatibility glycoprotein

Computer simulation of the conformations of short antigenic peptides (5–10 residues) either free or bound to their receptor, the major histocompatibility complex (MHC)-encoded …

Rognan, D.