PRATYUSH TIWARY AND THE LAB:
I am a full Professor at the University of Maryland, College Park where I also hold the Millard and Lee Alexander Professorship in Chemical Physics. I have a joint position in the Department of Chemistry and Biochemistry and the Institute for Physical Science and Technology, and the Institute for Health Computing. I am also an affiliate professor of Chemical Physics, Biophysics, Applied Math & Statistics and Scientific Computation and Materials Science and Engineering at the University of Maryland, College Park, and the Department of Biochemistry and Molecular Biology at the School of Medicine, University of Maryland, Baltimore. I am an Associate Editor at the Journal of Chemical Theory and Computation, member of the Editorial board for Proteins and a member of the Scientific Advisory Board of Schrödinger, Inc.
My lab is interested in problems at the intersection of statistical mechanics, molecular simulations and Artificial Intelligence — aka Artificial Chemical Intelligence. We develop new simulation methods that can answer the following and more questions no individual way of thinking could answer on its own, and that have enormous repercussions for society. These include but are not limited to:
How, when and why does a drug molecule stop working?
How, when and why do a bunch of atoms dancing around suddenly decide to arrange themselves in beautiful crystals?
Why are protein/RNA molecules so flexible and can we predict/ their flexibility to design new non-toxic, specialized medicine?
MORE ABOUT US:
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
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.
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.
2024
January 29: Pratyush will be starting an additional role as the Lead of Therapeutic Drug Discovery at the University of Maryland - Institute of Health Computing (UM-IHC).
January 1: Pratyush was interviewed by the Caltech Heritage project about his journey so far and path ahead - you can read the 2 hour long, extemporaneous interview here.
2023
July 1: Pratyush has been appointed as a Full Professor and as the inaugural Millard and Lee Alexander Professor in Chemical Physics at the University of Maryland, after one year as an Associate Professor. We are extremely grateful to Distinguished University Emeritus Professor Millard Alexander and his wife Lee Alexander for their generosity and support.
Apr 17: Pratyush has been awarded the Board of Visitors Creative Educator Award from University of Maryland, College of Computer, Mathematical and Natural Sciences.
Mar 1: Pratyush has been appointed as an Associate Editor at the Journal of Chemical Theory and Computation, published by the American Chemical Society.
Feb 28: Pratyush has been appointed to the Scientific Advisory Board of Schrodinger, Inc. See announcement.
Feb 28-Mar 3: Maria Cameron (UMD Math) and Pratyush co-organized Brin Mathematics Research Centre Workshop on "Rare Events: Analysis, Numerics, and Applications".
Jan 25: Pratyush was recognized as the Joseph O. Hirschfelder Distinguished Visitor by the University of Wisconsin-Madison.
2022
Dec 1: Our manuscript "Path sampling of recurrent neural networks by incorporating known physics" has been featured as an Editors' Highlight at Nature Communications.
Oct 10: We welcome new PhD students Suemin Lee and Vanessa Meraz for joining our group for PhDs in biophysics and chemical physics respectively.
Sep 15: We are grateful to NSF-ACCESS for awarding us around 6 million hours of high-performance computing time.
May 27: We are 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.
TEACHING:
In fall of 2023, I am teaching the 3-credit course CHEM 684 "Chemical Thermodynamics". I also taught it in fall of 2022.
In springs of 2018, 2019, 2020, 2021 and 2023 I taught the 3-credit course CHEM 687 "Statistical Mechanics and Chemistry".
In falls of 2018, 2020 and 2021 I taught the 3-credit course CHEM 481 "Physical Chemistry I".
In winters of 2018, 2019, 2020 and 2021, I contributed to teaching BCHM 677 "Computational Tools in Biochemistry".
Please see the teaching page for more details.
