Start
Nov 15, 2017 - 17:00
End
Nov 15, 2017 - 18:00
Venue
Room No. 240 1-st floor Chem. Engg. dept
Event Type
Speaker
Dr. Pratyush Tiwary University of Maryland College Park USA
Title
How when and why do drugs unbind: predictive all-atom simulations
Abstract: Using molecular dynamics (MD) simulations to study the kinetics of drug unbinding is a desirable but difficult task primarily due to the extremely long timescales involved. Recent progress in enhanced sampling methods including the development of new sampling approaches makes it possible to address this and a range of related problems with full atomistic resolution reaching timescales previously unattainable in MD simulations. In this talk I will summarize the key principles behind these approaches. I will then highlight some applications calculating pathways timescales and rate-determining steps of ligand unbinding in various systems including an FDA-approved anti-cancer drug as it unbinds from host kinase and biotin-streptavidin [1-2]. [1] Tiwary Limongelli Salvalaglio Parrinello Proc. Natl. Acad. Sci. 112 E386 (2015) [2] Tiwary Mondal & Berne Science Advances 3 e1700014 (2017) [3] Tiwary bioRxiv:176594 (2017).Bio: Dr. Pratyush Tiwary is an Assistant Professor at the University of Maryland College Park. He has a joint position in the Department of Chemistry and Biochemistry and the Institute for Physical Science and Technology. He is also an affiliated faculty member of the Chemical Physics program and the Biophysics program. Dr. Tiwary is a theoretical and computational chemist interested broadly in kinetics and its interplay with thermodynamics in biological and material systems plagued with slow to sample rare events. He received his PhD and MS in Materials Science from Caltech working with Axel van de Walle and finished his undergraduate degree in Metallurgical Engineering at the Indian Institute of Technology Banaras Hindu University Varanasi. Prior to starting his tenure-track position he had been a postdoc in the Department of Chemistry at Columbia University where he worked with Bruce Berne and at the Department of Chemistry & Applied Biosciences at ETH Zurich where he worked with Michele Parrinello.