| PKAD: a database of experimentally measured pKa values of ionizable groups in proteins S Pahari, L Sun, E Alexov Database 2019, baz024, 2019 | 181 | 2019 |
| SAAMBE-3D: predicting effect of mutations on protein–protein interactions S Pahari, G Li, AK Murthy, S Liang, R Fragoza, H Yu, E Alexov International journal of molecular sciences 21 (7), 2563, 2020 | 134 | 2020 |
| DelPhiPKa: Including salt in the calculations and enabling polar residues to titrate S Pahari, L Sun, S Basu, E Alexov Proteins: Structure, Function, and Bioinformatics 86 (12), 1277-1283, 2018 | 74 | 2018 |
| DelPhi suite: new developments and review of functionalities C Li, Z Jia, A Chakravorty, S Pahari, Y Peng, S Basu, M Koirala, ... Journal of computational chemistry 40 (28), 2502-2508, 2019 | 67 | 2019 |
| SAAMBE-SEQ: a sequence-based method for predicting mutation effect on protein–protein binding affinity G Li, S Pahari, AK Murthy, S Liang, R Fragoza, H Yu, E Alexov Bioinformatics 37 (7), 992-999, 2021 | 53 | 2021 |
| Molecular dynamics simulation of phosphoric acid doped monomer of polybenzimidazole: a potential component polymer electrolyte membrane of fuel cell S Pahari, CK Choudhury, PR Pandey, M More, A Venkatnathan, S Roy The Journal of Physical Chemistry B 116 (24), 7357-7366, 2012 | 32 | 2012 |
| Cooperative catalysis by surface Lewis acid/silanol for selective fructose etherification on Sn-SPP zeolite TR Josephson, RF DeJaco, S Pahari, L Ren, Q Guo, M Tsapatsis, ... ACS Catalysis 8 (10), 9056-9065, 2018 | 30 | 2018 |
| Capturing the effects of explicit waters in implicit electrostatics modeling: Qualitative justification of Gaussian-based dielectric models in DelPhi A Chakravorty, S Panday, S Pahari, S Zhao, E Alexov Journal of chemical information and modeling 60 (4), 2229-2246, 2020 | 17 | 2020 |
| Ethanol and Water Adsorption in Conventional and Hierarchical All-Silica MFI Zeolites S Pahari, M Dorneles de Mello, MS Shah, TR Josephson, L Ren, ... ACS Physical Chemistry Au 2 (2), 79-88, 2021 | 14 | 2021 |
| Modeling electrostatics in molecular biology: A tutorial of DelPhi and associated resources [Article v1. 0] SK Panday, MHB Shashikala, M Koirala, S Pahari, A Chakvorty, Y Peng, ... Living Journal of Computational Molecular Science 1 (2), 10841-10841, 2019 | 13 | 2019 |
| Characterization of the structures and dynamics of phosphoric acid doped benzimidazole mixtures: a molecular dynamics study M More, S Pahari, S Roy, A Venkatnathan Journal of molecular modeling 19 (1), 109-118, 2013 | 11 | 2013 |
| Structural and conformational properties of polybenzimidazoles in melt and phosphoric acid solution: a polyelectrolyte membrane for fuel cells S Pahari, S Roy RSC Advances 6 (10), 8211-8221, 2016 | 8 | 2016 |
| Evidence and characterization of dynamic heterogeneity in binary mixtures of phosphoric acid and benzimidazole S Pahari, S Roy The Journal of Chemical Physics 139 (15), 2013 | 5 | 2013 |
| Kinetic studies on the reaction between [Co (NH3) 5N3] Cl2 and ascorbic acid: Effect of surfactant, polymer and their mixture T Majumdar, S Pahari, HK Mandal, A Mahapatra Journal of Molecular Liquids 153 (2-3), 101-106, 2010 | 5 | 2010 |
| Proton transport mechanism of imidazole, triazole and phosphoric acid mixtures from ab initio molecular dynamics simulations S Pahari, S Roy Physical Chemistry Chemical Physics 17 (45), 30551-30559, 2015 | 4 | 2015 |
| Prediction of Thermodynamic and Viscoelastic Properties of Rubber Using Molecular Simulations S Pahari, P Ghosh, R Mukhopadhyay SAE Technical Paper, 2023 | 1 | 2023 |
| Surface-Free Protocol for Computing PKA's (DelPhiPKa): Applications to Protein-Protein Interactions S Pahari, L Sun, E Alexov Biophysical Journal 116 (3), 166a, 2019 | 1 | 2019 |
| Mechanism of the formation of microphase separated water clusters in a water-mediated physical network of perfluoropolyether tetraol AA Deshpande, AT AT, S Pahari, SK Menon, MV Badiger, ... Soft Matter 14 (12), 2339-2345, 2018 | 1 | 2018 |
| TAILORING THERMAL PROPERTIES OF TIRE RUBBERS: ATOMIC-SCALE INSIGHTS FROM REVERSE NONEQUILIBRIUM MOLECULAR DYNAMICS SIMULATIONS S Pahari, B Guria, AK Sen, P Ghosh, R Mukhopadhyay Rubber Chemistry and Technology, 2025 | | 2025 |
| Modeling pKa without solute-water boundary: DelPhiPKa and its applications to protein-protein binding S Pahari, E Alexov ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 258, 2019 | | 2019 |
Emil AlexovClemson UniversityVerified email at g.clemson.edu
