Sapna Sarupria
Sapna Sarupria
Associate Professor, Chemical and Biomolecular Engineering, Clemson University
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Additions/Correction: Ion Pairing in Molecular Simulations of Aqueous Alkali Halide Solutions
CJ Fennell, A Bizjak, V Vlachy, KA Dill, S Sarupria, S Rajamani, S Garde
J. Phys. Chem. B 113 (44), 14837–14838, 2009
Quantifying water density fluctuations and compressibility of hydration shells of hydrophobic solutes and proteins
S Sarupria, S Garde
Physical Review Letters 103 (3), 037803, 2009
Homogeneous Nucleation of Methane Hydrate in Microsecond Molecular Dynamics Simulations
S Sarupria, PG Debenedetti
The Journal of Physical Chemistry Letters 3, 2942-2947, 2012
Molecular dynamics study of carbon dioxide hydrate dissociation
S Sarupria, PG Debenedetti
The Journal of Physical Chemistry A 115 (23), 6102-6111, 2011
Studying pressure denaturation of a protein by molecular dynamics simulations
S Sarupria, T Ghosh, AE García, S Garde
Proteins: Structure, Function, and Bioinformatics 78 (7), 1641-1651, 2010
Enthalpy− entropy contributions to salt and osmolyte effects on molecular-scale hydrophobic hydration and interactions
MV Athawale, S Sarupria, S Garde
The Journal of Physical Chemistry B 112 (18), 5661-5670, 2008
Suppression of sub-surface freezing in free-standing thin films of a coarse-grained model of water
A Haji-Akbari, RS DeFever, S Sarupria, PG Debenedetti
Physical Chemistry Chemical Physics 16 (47), 25916-25927, 2014
The surface charge distribution affects the ice nucleating efficiency of silver iodide
B Glatz, S Sarupria
The Journal of chemical physics 145 (21), 211924, 2016
Molecular-Level Details about Liquid H2O Interactions with CO and Sugar Alcohol Adsorbates on Pt(111) Calculated Using Density Functional Theory and …
CJ Bodenschatz, S Sarupria, RB Getman
The Journal of Physical Chemistry C 119 (24), 13642-13651, 2015
Exploiting the physicochemical properties of dendritic polymers for environmental and biological applications
P Bhattacharya, NK Geitner, S Sarupria, PC Ke
Physical Chemistry Chemical Physics 15 (13), 4477-4490, 2013
Heterogeneous ice nucleation: Interplay of surface properties and their impact on water orientations
B Glatz, S Sarupria
Langmuir 34 (3), 1190-1198, 2018
Influence of carbon nanomaterial defects on the formation of protein corona
B Sengupta, WE Gregory, J Zhu, S Dasetty, M Karakaya, JM Brown, ...
RSC advances 5 (100), 82395-82402, 2015
PAMAM dendrimers and graphene: materials for removing aromatic contaminants from water
RS DeFever, NK Geitner, P Bhattacharya, F Ding, PC Ke, S Sarupria
Environmental science & technology 49 (7), 4490-4497, 2015
On the thermodynamics and kinetics of hydrophobic interactions at interfaces
S Vembanur, AJ Patel, S Sarupria, S Garde
The Journal of Physical Chemistry B 117 (35), 10261-10270, 2013
On the water structure at hydrophobic interfaces and the roles of water on transition-metal catalyzed reactions: A short review
X Zhang, TE Sewell, B Glatz, S Sarupria, RB Getman
Catalysis Today 285, 57-64, 2017
Hydrate molecular ballet
PG Debenedetti, S Sarupria
Science 326 (5956), 1070-1071, 2009
A generalized deep learning approach for local structure identification in molecular simulations
RS DeFever, C Targonski, SW Hall, MC Smith, S Sarupria
Chemical science 10 (32), 7503-7515, 2019
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 …
T Xie, S Sarupria, RB Getman
Molecular Simulation 43 (5-6), 370-378, 2017
SciFlow: A dataflow-driven model architecture for scientific computing using Hadoop
P Xuan, Y Zheng, S Sarupria, A Apon
2013 IEEE International Conference on Big Data, 36-44, 2013
Free energies of catalytic species adsorbed to pt (111) surfaces under liquid solvent calculated using classical and quantum approaches
X Zhang, RS DeFever, S Sarupria, RB Getman
Journal of chemical information and modeling 59 (5), 2190-2198, 2019
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