High-end molecular dynamics simulations combined with click chemistry synthesis to develop novel therapeutic compounds starting from small molecule fragments.

Within the molecular modeling research group with UAMC we are evaluating and developing a number of computational approaches to design - in a de novo manner - novel small molecules with pharmacological properties. One such approach is the use of high-throughput molecular dynamics (MD) at atomic resolution and with the inclusion of explicit solvent. With this approach, the potential binding of small fragments towards therapeutic relevant proteins is explored using MD simulations at long timescales. The here presented project explores the potential benefits of combining experimental methods with in silico approaches, in casu the combination of click chemistry technologies with advanced molecular dynamics simulations of the movement and interactions of small fragments located in close proximity to a therapeutic protein of interest. Hence, extensive synthetic chemistry, internal biochemical testing and the combination of advanced molecular dynamics with molecular stereographics will be the main ingredients to a successful completion of this project.

Keywords:MOLECULAR DYNAMICS, CLICK CHEMISTRY, BIOCHEMISTRY, MOLECULAR MODELLING

Disciplines:Scientific computing, Analytical chemistry, Inorganic chemistry, Macromolecular and materials chemistry, Organic chemistry, Theoretical and computational chemistry, Other chemical sciences, Bioinformatics and computational biology, Systems biology, Public health care, Public health services