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Swagata Pahari, PhD
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Year
PKAD: a database of experimentally measured pKa values of ionizable groups in proteins
S Pahari, L Sun, E Alexov
Database 2019, 2019
732019
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
412020
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
362019
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
342018
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
282012
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
112021
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
112018
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
92013
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
82020
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
62019
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
62016
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), 154701, 2013
52013
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
42010
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
32015
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
12019
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
12018
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
2021
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
Simulating Adsorption and Transport in Hierarchical Zeolites
JI Siepmann, P Bai, M Shah, S Pahari, T Josephson, M Tsapatsis
APS March Meeting Abstracts 2019, P31. 004, 2019
2019
Pore Size Distribution in Hierarchical Materials: Insights from Molecular Simulations
MS Shah, S Pahari, L Ren, M Thommes, M Tsapatsis, J Siepmann
2017 AIChE Annual Meeting, 2017
2017
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Articles 1–20