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.
•