College of Liberal Arts & Sciences

Improving Computational Methods for Drug Discovery Targeting Protein Phosphorylation

Tuesday, April 10, 2018

Improving Computational Methods for Drug Discovery Targeting Protein Phosphorylation

Tuesday, April 10, 2018

1:00 p.m. Room 202 MRB

Professor Chung Wong

Professor
Department of Chemistry and Biochemistry
Center for Nanoscience
Biochemistry and Biotechnology Program
University of Missouri-St. Louis


This seminar will introduce some of our recent efforts on improving computational methods to aid the design of drugs targeting enzymes catalyzing protein phosphorylation and de-phosphorylation. It will focus on two areas of recent development: 1). incorporating protein flexibility in molecular docking to improve the success rate of virtual screening, 2). simulating drug-binding kinetics to aid the selection of better drug candidates. For molecular docking, this talk will discuss several methods with a stronger emphasis on ensemble docking, particularly in resolving the puzzle that including more structures decreases rather than increases performance. For drug-binding kinetics, this talk will first discuss how drug-binding kinetics could determine the efficacy of therapeutic drugs based on a survey of the literature and our modeling of the influence of drug-binding kinetics on cell signaling pathways. It will then discuss challenges on simulating drug-binding kinetics at the molecular level and our efforts on meeting these challenges.



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