Arghya Chakravorty

12 papers Journal 12
YearRankTypeTitle / Venue / Authors
2025 J jnl
On delivering polar solvation free energy of proteins from energy minimized structures using a regularized super-Gaussian Poisson-Boltzmann model.
J. Comput. Chem.
Shailesh Kumar Panday, Arghya Chakravorty, Shan Zhao, Emil Alexov
2024 J jnl
Exploring the Limits of the Generalized CHARMM and AMBER Force Fields through Predictions of Hydration Free Energy of Small Molecules.
J. Chem. Inf. Model.
Arghya Chakravorty, Azam Hussain, Luis F. Cervantes, Thanh T. Lai, Charles L. Brooks III
2021 J jnl
Energy-entropy method using multiscale cell correlation to calculate binding free energies in the SAMPL8 host-guest challenge.
J. Comput. Aided Mol. Des.
Hafiz Saqib Ali, Arghya Chakravorty, Jas Kalayan, Sam P. de Visser, Richard H. Henchman
2020 J jnl
Capturing the Effects of Explicit Waters in Implicit Electrostatics Modeling: Qualitative Justification of Gaussian-Based Dielectric Models in DelPhi.
J. Chem. Inf. Model.
Arghya Chakravorty, Shailesh Kumar Panday, Swagata Pahari, Shan Zhao, Emil Alexov
2020 J jnl
Entropy of Proteins Using Multiscale Cell Correlation.
J. Chem. Inf. Model.
Arghya Chakravorty, Jonathan Higham, Richard H. Henchman
2019 J jnl
A grid-based algorithm in conjunction with a gaussian-based model of atoms for describing molecular geometry.
J. Comput. Chem.
Arghya Chakravorty, Emilio Gallicchio, Emil Alexov
2019 J jnl
DelPhi Suite: New Developments and Review of Functionalities.
J. Comput. Chem.
Chuan Li, Zhe Jia, Arghya Chakravorty, Swagata Pahari, Yunhui Peng, Sankar Basu, Mahesh Koirala, Shailesh Kumar Panday, Marharyta Petukh, Lin Li, Emil Alexov
2019 J jnl
Reproducing ensemble averaged electrostatics with Super-Gaussian-based smooth dielectric function: application to electrostatic component of binding energy of protein complexes.
Commun. Inf. Syst.
Shailesh Kumar Panday, Mihiri H. B. Shashikala, Arghya Chakravorty, Shan Zhao, Emil Alexov
2017 J jnl
DelPhiForce web server: electrostatic forces and energy calculations and visualization.
Bioinform.
Lin Li, Zhe Jia, Yunhui Peng, Arghya Chakravorty, Lexuan Sun, Emil Alexov
2017 J jnl
DelPhiForce, a tool for electrostatic force calculations: Applications to macromolecular binding.
J. Comput. Chem.
Lin Li, Arghya Chakravorty, Emil Alexov
2017 J jnl
Treating ion distribution with Gaussian-based smooth dielectric function in DelPhi.
J. Comput. Chem.
Zhe Jia, Lin Li, Arghya Chakravorty, Emil Alexov
2016 J jnl
Electrostatic component of binding energy: Interpreting predictions from poisson-boltzmann equation and modeling protocols.
J. Comput. Chem.
Arghya Chakravorty, Lin Li, Emil Alexov