Spain 72 Agencia Estatal Consejo Superior de Investigaciones Cientificas – CSIC, Spain

  • PhD Student Jean-Marc Billod

PI: Prof. Sonsoles Martin-Santamaria

Project Title: TLR4 modulation: molecular recognition studies and drug design by molecular modelling.

Objectives: Formation of an ESR with solid bases of computational chemistry, training in industry.
Structure-based design of TLR4 modulators, including virtual screening. Rationalization of agonist/antagonist mechanism of synthetic LPS-like modulators, non-LPS small modulators, novel epitopes for NPs, and natural LPSs. Computational studies of the molecular recognition events involving TLR4 and its accessory proteins (LBP, CD14, MD-2). Proposal of new mutants and rationalization of results. The ESR will be trained in essential techniques in molecular modelling and computer-aided drug design with extensive impact in both pharmaceutical industry and academia environments. Interaction with associate partner MIT will be constant. Additional secondments will provide a perspective of current protocols and possible synergies that can be exploited by the ESR for his/her future career.

Workshop on “The Chemistry of the molecules of life”


The Computational Chemical Biological group of CIB-CSIC organized an outreach activity at Aquinas American School. Students of different ages participated in an interactive workshop on 3D visualization of different molecules, complexes and simulations: starting from simple structures such as glucose and water, to DNA and proteins (in complex with drugs), and finally ribosome.
The Computational Chemical Biology group is partner of EU-funded Marie Curie FP7-ITN-GLYCOPHARM and H2020-ETN-TOLLerant projects.