Profile photo of Pratyush Tiwary
Contact Info
Office: IPST 1113
Phone: 301-405-2148
Group Website
Pratyush Tiwary
Millard and Lee Alexander Professor

Education

  • B. Tech., Metallurgical Engineering, Indian Institute of Technology, Banaras Hindu University, Varanasi, India. 2007
  • M.S., Materials Science, California Institute of Technology, 2008
  • Ph.D., Materials Science, California Institute of Technology, 2012
  • Postdoctoral Fellow with Prof. Michele Parrinello, Department of Chemistry and Applied Biosciences, ETH Zurich, 2013-2015
  • Postdoctoral Fellow with Prof. Bruce Berne, Department of Chemistry, Columbia University, 2015-2017

Professional Experience

  • Lead, Therapeutics Discovery, University of Maryland Institute for Health Computing (UM-IHC), 2024-present
  • Millard and Lee Alexander Professor in Chemical Physics, University of Maryland, College Park, 2023-present
  • Professor, University of Maryland, College Park, 2023-present
  • Associate Professor, University of Maryland, College Park, 2022-2023
  • Assistant Professor, University of Maryland, College Park, 2017-2022

Research Interests

My research group and I do inter-disciplinary theoretical and computational research to model and predict thermodynamics, dynamics and their interplay in complex real-world systems, relevant to pharmaceutical, chemical and materials sciences. A common theme across these diverse systems is that many of these are plagued with hard to model rare events. To tackle these we develop and use theoretical and computational tools drawing primarily from equilibrium and non-equilibrium statistical mechanics, as well as applied math and recent developments in machine learning/artificial intelligence

Major Recognitions and Honors

  • Board of Visitors Creative Educator Award, University of Maryland, 2023
  • Joseph O. Hirschfelder Distinguished Visitor, University of Wisconsin-Madison, 2023
  • Dean’s Award For Excellence in Teaching, College of Computer, Mathematical, and Natural Sciences (CMNS), University of Maryland College Park, 2022
  • Sloan Research Fellowship in Chemistry, 2022
  • OpenEye Outstanding Junior Faculty Award, American Chemical Society, 2021
  • NSF CAREER Award, 2021
  • National Institutes of Health R35 Maximizing Investigators’ Research Award (MIRA), 2021
  • Philip Merrill Faculty Mentor Award, University of Maryland, 2020
  • RSC Molecular Systems Design & Engineering “Emerging Investigator”, 2020
  • AIP Journal of Chemical Physics “Emerging Investigator”, 2019
  • ACS Petroleum Research Fund – Doctoral New Investigator Award, 2019
  • ACS Biochemistry “Future of Biochemistry’, 2019
  • UMD Graduate School Research and Scholarship Award, 2018
  • Peter Salamon Award for Young Scientists, Telluride Science Research Center, 2016

Significant Professional Service and Activities

  • Member, Scientific Advisory Board, Schrodinger, 2023-
  • Associate Editor, Journal of Chemical Theory and Computation, 2023-
  • Member, Advisory Board, Nature Reviews Physics, 2023-
  • Member, Editorial Board, PROTEINS: Structure, Function, and Bioinformatics, 2021-
  • Principal organizer, NSF-MolSSI workshop on “Machine learning and chemistry: are we there yet?”, 2023

The Tiwary research group does inter-disciplinary theoretical and computational research to model and predict thermodynamics, dynamics and especially their interplay in complex real-world systems, relevant to pharmaceutical, chemical and materials sciences. A common theme across these diverse systems is that many of these are plagued with hard to model rare events. To tackle these we develop and use theoretical and computational tools drawing primarily from equilibrium and non-equilibrium statistical mechanics, as well as applied math and recent developments in deep learning/artificial intelligence.

More specifically speaking the group’s current research thrust areas include:

  • Statistical dynamics of rare events – theory and algorithm development using statistical mechanics and deep learning
  • Dynamics of drug unbinding and protein plasticity, especially in protein kinases, and with applications in high throughput computational drug design of anti-cancer drugs
  • In material and biophysical systems, quantifying the interplay between thermodynamics and kinetics as a determinant of structure and properties, and how the environment (stress, solvent etc.) affects it

To learn more about our research interests please visit the group website or Prof. Tiwary’s Google Scholar profile