News
Two scientists have been awarded a prestigious NWO-VENI grant
Dr. Daan Geerke and Dr. Chris de Graaf of the Department of Chemistry and Pharmaceutical Sciences have received an NWO-VENI grant.
Dr. Daan Geerke (Division of Molecular and Computational Toxicology) for the project proposal
“Improved models for biomolecular simulation”
Molecular simulation plays an important role in the study and prediction of biological processes, such as protein folding and the pharmaceutical (or toxicological) action of (potentially new) drug compounds. This Veni project will focus on improving classical models (or force fields) for use in biomolecular simulation. The research project will in particular focus on improving the modeling of electrostatic interactions between atoms, by means of explicit inclusion of electron polarization effects. The new force field will pave the way for a broader application of molecular simulation studies on biological and pharmaceutical processes and on potentially new drug compounds.
Dr. Chris de Graaf (Division of Medicinal Chemistry) for the project proposal
“Hitting the right spots: Integrative structure-based virtual screening against intended and undesired protein drug targets”
To be effective and safe, drug molecules must discriminate successfully the intended macromolecular target from alternative biomolecules present in the human body. The researcher will develop innovative computer models which can simultaneously predict favorable interactions with intended protein targets and unfavorable interactions with undesired proteins. For the first time, one single integrative structure-based virtual screening strategy will enable the in silico identification of new target-selective ligands while steering ligand design away from undesired anti-targets.
