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Arghya Chakravorty
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Journal Articles
- 2024
- [j11]Arghya Chakravorty
, Azam Hussain, Luis F. Cervantes, Thanh T. Lai, Charles L. Brooks III
:
Exploring the Limits of the Generalized CHARMM and AMBER Force Fields through Predictions of Hydration Free Energy of Small Molecules. J. Chem. Inf. Model. 64(10): 4089-4101 (2024) - 2021
- [j10]Hafiz Saqib Ali
, Arghya Chakravorty, Jas Kalayan, Sam P. de Visser, Richard H. Henchman
:
Energy-entropy method using multiscale cell correlation to calculate binding free energies in the SAMPL8 host-guest challenge. J. Comput. Aided Mol. Des. 35(8): 911-921 (2021) - 2020
- [j9]Arghya Chakravorty
, Shailesh Kumar Panday
, Swagata Pahari
, Shan Zhao, Emil Alexov
:
Capturing the Effects of Explicit Waters in Implicit Electrostatics Modeling: Qualitative Justification of Gaussian-Based Dielectric Models in DelPhi. J. Chem. Inf. Model. 60(4): 2229-2246 (2020) - [j8]Arghya Chakravorty
, Jonathan Higham, Richard H. Henchman
:
Entropy of Proteins Using Multiscale Cell Correlation. J. Chem. Inf. Model. 60(11): 5540-5551 (2020) - 2019
- [j7]Shailesh Kumar Panday, Mihiri H. B. Shashikala, Arghya Chakravorty, Shan Zhao, Emil Alexov:
Reproducing ensemble averaged electrostatics with Super-Gaussian-based smooth dielectric function: application to electrostatic component of binding energy of protein complexes. Commun. Inf. Syst. 19(4): 405-423 (2019) - [j6]Arghya Chakravorty
, Emilio Gallicchio
, Emil Alexov
:
A grid-based algorithm in conjunction with a gaussian-based model of atoms for describing molecular geometry. J. Comput. Chem. 40(12): 1290-1304 (2019) - [j5]Chuan Li, Zhe Jia, Arghya Chakravorty
, Swagata Pahari
, Yunhui Peng, Sankar Basu
, Mahesh Koirala
, Shailesh Kumar Panday
, Marharyta Petukh, Lin Li, Emil Alexov
:
DelPhi Suite: New Developments and Review of Functionalities. J. Comput. Chem. 40(28): 2502-2508 (2019) - 2017
- [j4]Lin Li, Zhe Jia, Yunhui Peng, Arghya Chakravorty
, Lexuan Sun, Emil Alexov:
DelPhiForce web server: electrostatic forces and energy calculations and visualization. Bioinform. 33(22): 3661-3663 (2017) - [j3]Lin Li, Arghya Chakravorty
, Emil Alexov:
DelPhiForce, a tool for electrostatic force calculations: Applications to macromolecular binding. J. Comput. Chem. 38(9): 584-593 (2017) - [j2]Zhe Jia, Lin Li, Arghya Chakravorty
, Emil Alexov
:
Treating ion distribution with Gaussian-based smooth dielectric function in DelPhi. J. Comput. Chem. 38(22): 1974-1979 (2017) - 2016
- [j1]Arghya Chakravorty
, Lin Li, Emil Alexov:
Electrostatic component of binding energy: Interpreting predictions from poisson-boltzmann equation and modeling protocols. J. Comput. Chem. 37(28): 2495-2507 (2016)
Coauthor Index
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