Lipari School on BioInformatics and Computational Biology
Jacob T. Schwartz International School for Scientific ResearchChandra Verma, Bioinformatics Institute in Singapore
The Role of Flexibility in Protein-Protein Interactions and Therapeutic Design
There is increasing interest in designing inhibitors and modulators of pathways
in cells for development of novel targeted therapeutics. The traditional approach
of designing small molecule and peptide inhibitors using standard tools of
docking have served us well but need to be modified to include of the intrinsic
dynamics of these systems. In our hands, molecular dynamics simulations are
proving to be a useful tool in incorporation of flexibility in docking methods
for advancing drug discovery and will be discussed.