The Tiwary Group at

University of Maryland, College Park

"Too Long Didn't Read" section

  • Google Scholar has what we have published

  • Pratyush's up-to-date CV (short form 2-page) (long form multi-page) has funding, teaching, outreach, awards etc.

  • Play with our codes at group GitHub

  • Check out our group members here

  • Our science is sustained through the generous support of following organizations. If you’re interested in supporting our research, please consider making a gift through UMD Foundation.

CAREER: CHE-2044165

How, when and why does a drug molecule stop working?

How, when and why do a bunch of atoms dancing around randomly suddenly decide to arrange themselves in beautiful crystals?

How does a protein decide when to fold and when to misfold?

These questions have immense health, engineering and societal ramifications. Answering them could lead to the next super-drug or super-material with targeted, cost-effective applications and minimal unwanted side-effects. However, they have a common underlying theme of rare events - that is, processes so slow that to study them on the best supercomputers would take almost the age of the universe. The Tiwary lab is interested in answering these and other seemingly diverse looking questions that are actually tractable together with the power and universality of statistical mechanics. To do so we develop the next generation of computational tools, grounded in statistical mechanics and artificial intelligence, and made available to the broad scientific community in an open-source manner (GitHub).


I am an Associate Professor at the University of Maryland, College Park. I have a joint position in the Department of Chemistry and Biochemistry and the Institute for Physical Science and Technology. I am also an affiliated faculty member of the Chemical Physics program, Biophysics program, Applied Math & Statistics & Scientific Computation program and the Department of Materials Science and Engineering.

I received my PhD and MS in Materials Science from Caltech, working with Axel van de Walle, and finished my undergraduate degree in Metallurgical Engineering at the Indian Institute of Technology, Banaras Hindu University, Varanasi. Prior to starting my tenure-track position, I have been a postdoc in the Department of Chemistry at Columbia University, where I worked with Bruce Berne, and at the Department of Chemistry & Applied Biosciences at ETH Zurich, where I worked with Michele Parrinello.

I am a co-organizer of the Informal Statistical Physics seminar series with Chris Jarzynski and John Weeks. Please email me if you have suggestions for speakers! In past years I have been the organizer of the Physical Chemistry seminar series.

I can be reached on my office phone 301 405 2148 or preferably through email p<lastname> at umd dot edu. My office address is Room 1115A, Institute for Physical Science and Technology (Building 085), University of Maryland, College Park, MD 20742.

RECENT NEWS (see news archive here):

Pinned (May 2022): We are looking to hire up to 3 postdocs! Please see full advert here.


  • May 27: We are super grateful to the NCI-UMD partnership for funding two of our seed grant proposals in collaboration with NCI labs to develop / use methods to model Tcell-antigen interactions and disover druggable human RNAs.

  • May 20: Molecular Dynamics simulations with help of machine learning explain how hard-to-detect drug resistance for leukemia medication is caused by a new dissociation pathway where the drug leaves three times faster. Our paper on this has been just published in Angewandte Chemie and highlighted as a Hot Paper. See associated press release from the university.

  • May 17: Pratyush has been promoted to Associate Professor with tenure (effective July 1, 2022) at the University of Maryland in the Department of Chemistry and Biochemistry, after 5 years as an Assistant Professor.

  • April 13: Pratyush has won the Dean's Award for Excellence in Teaching at College of Computer, Mathematical and Natural Sciences, University of Maryland. This college-level award is nominated by students and is given to one faculty every year in the entire College.

  • March 30: Congratulations to Dr. Yihang Wang, the first PhD graduate from the group! Dr. Wang, with his degree in Biophysics, is headed as a Chicago Center for Theoretical Chemistry Research Fellow at the University of Chicago.

  • March 28: Congratulations to our graduate students Luke Evans and Zachary Smith for both winning the Ann Wylie Dissertation Fellowships from the University of Maryland graduate school.

  • February 15: Pratyush has been named a 2022 Sloan Research Fellow in Chemistry. See press release from the university.


Please see the teaching page for more details.