QM/MM-Based Computational Approaches to Elucidate Molecular Mechanisms of Drug Design and Delivery in the COVID-19 Treatment
Active project
Abstract
We propose to apply the advanced molecular modeling approaches based on the quantum mechanics/molecular mechanics (QM/MM) methods to (i) elucidate molecular mechanisms of inhibition of the SARS-CoV-2 Main protease by promising drugs, and (ii) characterize molecular assemblies of these drugs with the fluorescent protein biomarkers, which can be used to trace drug delivery in human bodies.
Results (0)
PI
Anna Krylov; University of Southern California