Molecular Dynamics Simulation

Large scale investigation of GPCR molecular dynamics data uncovers allosteric sites and lateral gateways.

G protein-coupled receptors (GPCRs) constitute a functionally diverse protein family and are targets for a broad spectrum of pharmaceuticals.

Aranda-García, D.

Modeling of CCR5 Recognition by HIV-1 gp120: How the Viral Protein Exploits the Conformational Plasticity of the Coreceptor.

The chemokine receptor CCR5 is a key player in HIV-1 infection.

Jacquemard, C.

Structure-Based Detection of Orthosteric and Allosteric Pockets at Protein-Protein Interfaces

Protein-protein interfaces represent challenging but very promising targets to discover novel drugs with exquisite specificity profiles.

Da Silva, F.