Molecular modeling

Computer simulations

Statistical mechanics

Research Page

Using state-of-the-art tools of molecular modeling, computer simulations, and statistical mechanics, Professor Sarupria's research focuses on surface-driven phenomena. The central theme encompassing her research involves developing cutting-edge sampling techniques in molecular simulations and applying them in understanding long-standing problems in condensed matter. Current projects include heterogeneous ice nucleation, protein adsorption on surfaces, and fouling on water purification membranes. She recently developed novel transition path sampling methods and software to enable their large-scale implementation in high-performance computing infrastructures. These methods will be used to study ice nucleation, and reactions in condensed phases, including enzymatic reactions.

Professor Sarupria received a master’s degree from Texas A & M University where her thesis focused on thermodynamic modeling of clathrate hydrates of gas mixtures formed in the presence of electrolyte solutions. She obtained her doctorate from Rensselaer Polytechnic Institute, where she studied pressure effects on water-mediated interactions and proteins. She was a post-doctoral researcher in Princeton University and studied hydrate and ice nucleation using advanced path sampling techniques.

Education

Post-Doctoral Researcher, Princeton University, 2009-2012
Ph.D., Rensselaer Polytechnic Institute, 2009
M.E., Texas A&M University, 2004
B. Tech., Chaitanya Bharathi Institute of Technology (affiliated to Osmania University, India), 2002

Professional Background

Associate Professor, Chemical and Biomolecular Engineering, Clemson, August 2018-2021
Graduate Program Coordinator, Chemical and Biomolecular Engineering, Clemson University, 2020-2021
Adjunct Associate Professor, Michigan Technological University, 2018-2021
Deans’ Faculty Fellow, College of Computing, Engineering and Applied Science, 2019-2024
Assistant Professor, Chemical and Biomolecular Engineering, Clemson University, 2012-2018
Deans' Faculty Fellow, College of Engineering and Sciences, 2016-2019

Scientific & Professional Societies

Teaching Subjects

• Thermodynamics

Honors and Awards

• International Researcher Fellowship from RESOLV – German Cluster of Excellence on solvation led by Ruhr University, 2019-2020
• Invited to give White Lecture – a graduate student-led seminar series in honor of Dr. Ambrose White at University of Kansas, 2019
   
• Invited instructor to teach Transition Interface Sampling and Forward Flux Sampling in Rare Events Summer School organized at IISc, Bangalore, India, 2019
• College of Computing, Engineering and Applied Science, Dean’s Faculty Fellows Award, 2019 -2024
• Discussion Leader for Power Hour to enable discussion on inclusion and equity in science, 2019 Liquids Gordon Research Conference, Holderness, NH, 2019
• Plenary speaker, Thermodynamics 2019 conference, 26-28 June 2019, Huelva, Spain, 2019
• Co-organizer “Molecular engineering of soft matter: Spanning small molecules to macromolecules”, Telluride Science Research Center (TSRC) Workshop, 06/16/2019-- 06/20/2019, Telluride, CO, 2018
• Invited to attend the Telluride Science Research Center Donor Appreciation Dinner. Only about 10 scientists are invited to this event each year, 2018
• Elected Vice Chair of The Computational Molecular Science and Engineering Forum of the AIChE, 2018
• Keynote speaker, 2018 Water and Aqueous Solutions Gordon Research Seminar, 07/21/2018-07/22/2018, Holderness, NH, 2018
• Discussion leader in Power Hour to enable discussion on inclusion and equity in science, 2018 Water Gordon Research Conference, Holderness, NH, 2018
• Award of Excellence by Clemson University Board of Trustees, 2018
• Guest editor for Journal of Theoretical and Computational Chemistry, Special Issue: Advanced Molecular Simulations: Methods and Applications, 2017-2018
• NSF CAREER Awardee, 2017
• Co-organizer of the first ever “Molecular engineering of soft matter: Spanning small molecules to macromolecules”, Telluride Science Research Center Workshop, Telluride, CO, 2017
• Founder of Computational Materials Science at Clemson University group since 2017
• ACS COMP OpenEye Outstanding Junior Faculty Award in Computational Chemistry, 2016
• College of Engineering and Science Dean’s Faculty Fellows Award, 2016-2024

Selected Publications

2020

1. Dasetty, Siva and Sarupria, S. “Advancing rational control of peptide-surface complexes” (under review)
2. ^&Nurun Nahar Lata, ^&Jiarun Zhou, Pearce Hamilton, Michael Larsen, *Sapna Sarupria, and *Will Cantrell, “Multivalent Surface Cations Enhance Heterogeneous Freezing of Water on Mica”, J. Phys. Chem. Lett., 11, XXX, 8682–8689 (2020) (https://doi.org/10.1021/acs.jpclett.0c02121)

2019

3. DeFever, R.S., Targonski, C., Hall, S. W., B., Smith, M.C., Sarupria, S. “A generalized deep learning approach for local structure identification in molecular simulations”, RSc Chemical Science, 10, 7503-7515 (DOI: 10.1039/c9sc02097g) (2019) Selected as HOT article and selected for cover art.
4. R. S. DeFever, W. Hanger, J. Kilgannon, A. Apon, *S. Sarupria and *L. Ngo, “Building A Scalable Forward Flux Sampling Framework using Big Data and HPC”, Practice and Experience in Advanced Research Computing (PEARC19) (2019) (accepted & presented)
5. Dasetty, S., P. Meza-Morales, *R. B. Getman, *S. Sarupria, “Simulations of interfacial processes: Recent advances in force field development”, Current Opinion in Chemical Engineering, 23, 138-145 (2019)
6. Zhang, X., DeFever, R., Sarupria, S. and Getman, R. B., “Free energies of catalytic species adsorbed to Pt(111) surfaces under liquid solvent calculated using classical and quantum approaches”, J. Chemical Information and Modeling, 595, 2190-2198 (DOI: 10.1021/acs.jcim.9b00089) (2019)
7. C. J. Bodenschatz, X. Zhang, T. Xie, J. Arvay, S. Sarupria, and *R. B. Getman “Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics”, J. Vis. Exp. (146), e59284, doi:10.3791/59284 (2019).
8. Siva Dasetty and *Sarupria, S., “Adsorption of Amino Acids on Graphene: Assessment of Current Force Fields”, Soft Matter, 15, 2359-2372 (DOI: 10.1039/C8SM02621A); accessible on ChemArxiv (2019) https://doi.org/10.26434/chemrxiv.7640489.v2
9. DeFever, Ryan S. and *Sarupria, S., “Contour forward flux sampling: Sampling rare events along multiple collective variables”, J. Chem. Phys. 150, 024103 (2019) [https://doi.org/10.1063/1.5063358]

2018

10. Sarupria, S, “Introduction to the special issue on advanced molecular simulations: Methods and applications”, Editorial to Special Issue “Advanced molecular simulations: Methods and application” Journal of Theoretical and Computational Chemistry, 17 (2018) [DOI: https://doi.org/10.1142/S0219633618020017] (not peer-reviewed)
11. Glatz, Brittany and *Sarupria, S., “Heterogeneous ice nucleation: Interplay of surface properties and their impact on water orientations”, Invited submission to the special issue of Langmuir, Early Career Authors in Fundamental Colloid and Interface Science, Langmuir, 34(3), 1190-1198. [DOI: 10.1021/acs.langmuir.7b02859, 2018]

2017

12. DeFever, Ryan S. and *Sarupria, S., “Nucleation Mechanism of Clathrate Hydrates of Water-Soluble Guest Molecules”, J. Chem. Phys., 147, 204503 (2017) [DOI: https://doi.org/10.1063/1.4996132]
13. Siva Dasetty, Mark A. Blenner and *Sarupria, S., “Review: Engineering Lipases: Walking the Fine Line Between Activity and Stability”, Invited submission to Materials Research Express 'Emerging Investigators' Awards Collection, Mater. Res. Express, 4 114008 (2017) [DOI: https://doi.org/10.1088/2053-1591/aa9946]
14. DeFever, Ryan  S. and *Sarupria, S., “Surface Chemistry Effects on Heterogeneous Clathrate Hydrate Nucleation: A Molecular Dynamics Study”, Invited submission to Gas Hydrates Special Issue of the Journal of Chemical Thermodynamics, 117, 205-213 (2017) [DOI: https://doi.org/10.1016/j.jct.2017.08.021]
15. Xiaohong Zhang, Torrie E. Sewell, Brittany Glatz, *Sapna Sarupria, and *Rachel B. Getman, “On the water structure at hydrophobic interfaces and the roles of water on transition-metal catalyzed reactions: A short review”, Catalysis Today, 285, 57-64, (2017)
16. Tianjun Xie, Sapna Sarupria and Rachel B. Getman*, “A DFT and MD study of aqueous-phase dehydrogenation of glycerol on Pt(1 1 1): comparing chemical accuracy versus computational expense in different methods for calculating aqueous-phase system energies”, Mol. Sim., 43, 370-378 (2017)

2016

17. Glatz, Brittany and *Sarupria, S. “The surface charge distribution affects ice nucleating efficiency of silver iodide” J. Chem. Phys. 145, 211924 (2016)

2015

18. B. Sengupta, W. Gregory, J. Zhu, S. Dasetty, J. Brown, A. Rao, J. Barrows, *S. Sarupria, and *R. Podila, “Influence of carbon nanomaterials defects on the formation of protein corona”, RSc Advances, 5, 82395-82402 (2015)
19. Ryan S. DeFever and Sapna Sarupria, “Association of small aromatic molecules with PAMAM dendrimers”, Physical Chemistry Chemical Physics 17, 29548-29557 (2015) [DOI: 10.1039/C5CP03717D]
20. Cameron J. Bodenschatz, Sapna Sarupria and *Rachel Getman, “Molecular-Level Details about Liquid H₂O Interactions with CO and Sugar Alcohol Adsorbates on Pt(111) Calculated Using Density Functional Theory and Molecular Dynamics”, Journal of Physical Chemistry C, 119 (24), 13642–13651, (2015) [DOI: 10.1021/acs.jpcc.5b02333]
21. Ryan S. DeFever, N.K. Geitner, P. Bhattacharya, F. Ding, P.C. Ke, and *S. Sarupria, “PAMAM dendrimers and graphene: Materials for removing aromatic contaminants from water”, Environmental Science & Technology 49 (7), 4490-4497, (2015) [DOI: 10.1021/es505518r]

2014

22. Amir Haji-Akbari, Ryan S. Defever, Sapna Sarupria, and *Pablo G. Debenedetti, “Suppression of sub-surface freezing in free-standing films of a coarse-grained model of water”, Physical Chemistry Chemical Physics, 16, 25916-25927, (2014)

2013

23. O. Kaunwi, ^*C. Baldwin, ^*G. Greisheimer, S. Sarupria and *A. Guiseppi-Elie, “Molecular dynamics simulations of peptide-SWCNT interactions related to enzyme conjugates for biosensors and biofuel cells”, Nano LIFE, 03, 1343007 (2013)
24. P. Bhattacharya, N.K. Geitner, S. Sarupria, and *P.C. Ke, *Exploiting the Physicochemical Properties of Dendritic Polymers for Environmental and Biological Applications, Physical Chemistry Chemical Physics 15 (2013), 4477. *Featured as Cover Art of PCCP.