I consider myself a molecular psychologist. A molecular psychologist is a scientist who studies psychology of molecules, the systematic investigation of the molecular life, including molecular behavior and molecular cognition. Research in the Structural Bioinformatics and Computational Biochemistry Unit embraces all areas of computational studies of membrane proteins and related systems, ranging from molecular simulations of channels and transporters, to computational bionanoscience and membrane protein folding and stability. Advances in knowledge and technology have revolutionized the process of drug development, making it possible to design drugs for a given target or disease.I have integrated approach to drug discovery that combines molecular docking, coarse-grained molecular dynamics (MD) simulations, 3D quantitative structure-activity relationships (QSAR) studies and De novo drug design under a single umbrella.
Integration of multi-scale molecular modeling approaches with experiments for the in silico guided design and discovery of novel hERG-Neutral antihypertensive oxazalone and imidazolone derivatives and analysis of their potential restrictive effects on cel
European Journal of Medicinal Chemistry (2018) 145