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Sapna Sarupria, Ph.D.

Sapna SarupriaAssociate Professor
Molecular Modeling and Simulations, Biological Self-Assembly, Aqueous Solutions, Gas Hydrates and Ice Nucleation, Coarse-Grained Simulations of Polymer Systems

Phone: 864-656-3258
Office: 208 Earle Hall

Sapna Sarupria with studentsEducation

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

Research Interests

The goal of our research is to understand how materials behave at the molecular level. The research is motivated by the fact that if we can understand the molecular behavior of materials, we can engineer them to have specific properties. We study various systems including water and aqueous solutions, thermoresponsive polymers and biological systems using state-of-the-art tools of molecular modeling, computer simulations, and statistical mechanics. We are currently focused on four specific problems that are motivated by the 21st-century challenges in fields of energy, environment, and bioengineering.

Virus Capsid Assembly: Our group interested in understanding the assembly of virus particles and exploring scenarios that either promote or inhibit their assembly. Various aspects of capsid assembly such as capsid nucleation, stability, growth, and role of water in and the effect of solution conditions on the assembly process are being probed. Insights from these studies will contribute towards the development of capsid targeting therapeutic strategies and virus-based approaches to gene therapy and drug delivery.

Ice Nucleation and Growth: Ice nucleation is important in various scientific disciplines. The essence of cloud physics is in the phase transitions of water, which are affected by the various components like pollen, mineral dust, soot and different gases present in the atmosphere. Heterogeneous ice nucleation also forms the core of cloud seeding and is involved in icing-related issues in power gridlines, and transport vehicles like ships and airplanes. Our group is investigating the relative importance of various surface properties on the kinetics of ice nucleation using state-of-the-art computer simulation techniques. Such a thorough investigation will provide guidelines for a priori estimation of the 'ice nucleation propensity' of a surface.

Gas Hydrates: Minimal understanding of the nucleation and growth of hydrates hinders the development of hydrate-based technologies. To this end, our research efforts are focused on using computer simulations to obtain a detailed molecular-level picture of hydrate formation kinetics. Kinetics of hydrate formation for different hydrate structures, and the influence of the type of guest molecule, kinetics of mixed hydrates formation, effect of additives on hydrate nucleation and growth are being studied. Our studies will contribute towards advancing the proposed hydrate applications for energy recovery, water desalination, gas storage and transportation, and carbon dioxide sequestration to working technologies.

Open Positions

Graduate Student
We are currently actively recruiting one graduate student on an exciting project focused on using coarse-grained simulations to study nanoparticle assembly and nanotoxicology. This work will be pursued in collaboration with experimental groups at Clemson University.

Undergraduate Students:
We are always seeking talented and interested undergraduate students to join our group. We have several exciting projects in our group and I will work with you to design a project that appeals to your interests. Projects may involve performing molecular dynamics simulations of proteins, water, and polymers, researching literature, and testing and identifying techniques and codes. If you are interested, contact Dr. Sarupria ( for further details and we will design your project together.

Selected Publications


A generalized deep learning approach for local structure identification in molecular simulations
DeFever, R.S., Targonski, C., Hall, S. W., B., Smith, M.C. RSC Chemical Science, 10 7503-7515 (2019)

Building A Scalable Forward Flux Sampling Framework using Big Data and HPC
R. S. DeFever, W. Hanger, J. Kilgannon, A. Apon, S. Sarupria and L. Ngo, Practice and Experience in Advanced Research Computing (PEARC19), Published/Accepted (2019) doi: 10.1145/3332186.3332205

Simulations of interfacial processes: Recent advances in force field development
Dasetty, S., P. Meza-Morales, Sarupria, S. and Getman, R. B Current Opinion in Chemical Engineering, 23, 138-145 (2019)

Free energies of catalytic species adsorbed to Pt(111) surfaces under liquid solvent calculated using classical and quantum approaches
Zhang, X, DeFever, R., Sarupria, S. and Getman, R. B J. Chemical Information and Modeling, 595, 2190-2198 (2019) doi: 10.1021/acs.jcim.9b00089

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
C. J. Bodenschatz, X. Zhang, T. Xie, J. Arvay, S. Sarupria, and R. B. Getman J. Vis. Exp. , 146, e59284 (2019) doi: 10.3791/59284

Adsorption of Amino Acids on Graphene: Assessment of Current Force Fields
Siva Dasetty and Sapna Sarupria, Soft Matter, 15, 2359-2372 (2019) Accessible on ChemArxiv (2019)

Contour forward flux sampling: Sampling rare events along multiple collective variables
Ryan DeFever and Sapna Sarupria, Journal of Chemical Physics, 150, 024103 (2019)


Introduction to the special issue on advanced molecular simulations: Methods and applications, Editorial to Special Issue “Advanced molecular simulations: Methods and application”
Sapna Sarupria, Journal of Theoretical and Computational Chemistry, 17 (2018)


Nucleation mechanism of clathrate hydrates of water-soluble guest molecules
Ryan DeFever and Sapna Sarupria, Journal of Chemical Physics, 147, 204503 (2017)

Engineering Lipases: Walking the Fine Line Between Activity and Stability
Siva Dasetty, Mark A. Blenner, and Sapna Sarupria, Materials Research Express 'Emerging Investigators' Awards Collection (Invited), 4, 114008 (2017)

Heterogeneous ice nucleation: Interplay of surface properties and their impact on water orientations
Brittany Glatz and Sapna Sarupria, Langmuir (Special Issue: Early Career Authors in Fundamental Colloid and Interface Science) (Invited), 34, 1190-1198 (2017)

Surface chemistry effects on heterogeneous clathrate hydrate nucleation: A molecular dynamics study
Ryan S. DeFever and Sapna Sarupria, The Journal of Chemical Thermodynamics (Special Issue: Gas Hydrates) (Invited), 117, 205-213 (2017)

On the water structure at hydrophobic interfaces and the roles of water on transition-metal catalyzed reactions: A short review
Xiaohong Zhang, Torrie E. Sewell, Brittany Glatz, Sapna Sarupria, and Rachel B. Getman, Catalysis Today, 285, 57-64 (2017)

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
Tianjun Xie, Sapna Sarupria and Rachel B. Getman, Mol. Sim., 43, 370-378 (2017)


The surface charge distribution affects the ice-nucleating efficiency of silver iodide
Brittany Glatz and Sapna Sarupria, J. Chem. Phys., 145, 211924, (2016)


Influence of carbon nanomaterial defects on the formation of protein corona
Bishwambhar Sengupta, Wren E. Gregory, Jingyi Zhu, Siva Dasetty, Mehmet Karakaya, Jared M. Brown, Apparao M. Rao, John K. Barrows, Sapna Sarupria and Ramakrishna Podilla, RSC. Advances, 5, 82395-82402, (2015)

Association of small aromatic molecules with PAMAM dendrimers
Ryan S. DeFever and Sapna Sarupria, Phys. Chem. Chem. Phys., 17, 29548-29557, (2015)

Molecular-Level Details about Liquid H2O Interactions with CO and Sugar Alcohol Adsorbates on Pt(111) Calculated Using Density Functional Theory and Molecular Dynamics
Cameron J. Bodenschatz, Sapna Sarupria and Rachel Getman, J. Phys. Chem. C, 119, 13642-13651, (2015)

PAMAM dendrimers and graphene: Materials for removing aromatic contaminants from water
Ryan S. DeFever, Nicholas K. Geitner, Priyanka Bhattacharya, Feng Ding, Pu Chun Ke, and Sapna Sarupria, Environ. Sci. Technol., 49, 4490-7, (2015)