The Tiwary Group at

University of Maryland, College Park

Current research highlight

With RAVE we can achieve ligand unbinding (benzene-lysozyme here) with a static bias learnt from deep learning in b/w 2 to 40 nanosec (varying from simulation to simulation, with 100% success), for a 100 millisec process! The method needs minimal human intuition, and gives reasonable estimates of absolute binding affinity.

Reference: Ribeiro & Tiwary, bioRxiv (2018)

See previous research highlights on our research page

The Tiwary group does inter-disciplinary theoretical and computational research to model and predict thermodynamics, dynamics and their interplay in complex real-world systems, relevant to biophysical, 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 statistical mechanics, information theory and machine learning.

Please see the research page to learn details of the group's research interests and Pratyush's scholar google page to see up-to-date publication list with citation record.


I am an Assistant 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 and the Biophysics program. I can be reached on my office phone 301 405 2148. My office address is Room 1115A, Institute for Physical Science and Technology (Building 085), University of Maryland, College Park, MD 20742.

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.

You can see my detailed CV here and learn more about our group and our research on these webpages.

I am a co-organizer of the Informal Statistical Physics seminar series with Chris Jarzynski. Please email me if you have suggestions for speakers!


In the fall 2018 semester, I am teaching the 3-credit course CHEM 481 "Physical Chemistry I".

In the spring 2018 semester, I taught the 3-credit course CHEM 687 "Statistical Mechanics and Chemistry".

In winter 2018, I was one of the several instructors teaching BCHM 677 "Computational Tools in Biochemistry".

Please see the teaching page for more details.


  • Sep 18, 2018: We have been awarded 1.7 million and 1.8 million CPU+GPU hours respectively on XSEDE-PSC-Bridges and MARCC-Blue Crab supercomputers respectively.
  • Sep 5, 2018: Suhas Gotla, 1st year PhD student in Biochemistry joins our group for lab rotation. Welcome Suhas!
  • Aug 22, 2018: Congratulations to Yihang Wang for passing his PhD qualifying exams!
  • July 22-27, 2018: Sun-Ting Tsai, 1st year PhD student in our group presented a poster on his research at the Gordon Research Conference on Water and Aqueous Solutions. Pratyush gave an invited talk at the same conference.