Anmol Kumar
Affiliations: | University of Maryland School of Pharmacy |
Area:
Computer Aided Drug Design, CHARMM, Force-field development, QMMMGoogle:
"Anmol Kumar"Mean distance: (not calculated yet)
Parents
Sign in to add mentor| Shridhar R. Gadre | grad student | 2011-2017 | IIT Kanpur |
| Alex MacKerell | post-doc | School of Pharmacy |
Collaborators
Sign in to add collaborator| Sul | collaborator | 2021-2023 | University of Maryland Baltimore, School of Pharmacy |
BETA: Related publications
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Publications
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| Kumar A, MacKerell AD. (2024) FFParam-v2.0: A Comprehensive Tool for CHARMM Additive and Drude Polarizable Force-Field Parameter Optimization and Validation. The Journal of Physical Chemistry. B. 128: 4385-4395 |
| Yu Y, Venable RM, Thirman J, et al. (2023) Drude Polarizable Lipid Force Field with Explicit Treatment of Long-Range Dispersion: Parametrization and Validation for Saturated and Monounsaturated Zwitterionic Lipids. Journal of Chemical Theory and Computation. 19: 2590-2605 |
| Khire SS, Gattadahalli N, Gurav ND, et al. (2023) Constructing Potential Energy Surface With Correlated Theory For Dipeptides Using Molecular Tailoring Approach. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry |
| Chatterjee P, Sengul MY, Kumar A, et al. (2022) Harnessing Deep Learning for Optimization of Lennard-Jones Parameters for the Polarizable Classical Drude Oscillator Force Field. Journal of Chemical Theory and Computation. 18: 2388-2407 |
| Kumar A, Pandey P, Chatterjee P, et al. (2022) Deep Neural Network Model to Predict the Electrostatic Parameters in the Polarizable Classical Drude Oscillator Force Field. Journal of Chemical Theory and Computation. 18: 1711-1725 |
| Turchi M, Kognole AA, Kumar A, et al. (2020) Predicting Partition Coefficients of Neutral and Charged Solutes in the Mixed SLES-Fatty Acids Micellar System. The Journal of Physical Chemistry. B |
| Kumar A, Yoluk O, MacKerell AD. (2019) FFParam: Standalone package for CHARMM additive and Drude polarizable force field parametrization of small molecules. Journal of Computational Chemistry |
| López R, Rico JF, Ramírez G, et al. (2017) Topology of molecular electron density and electrostatic potential with DAMQT Computer Physics Communications. 214: 207-215 |
| Kumar A, Gadre SR. (2016) Exploring the Gradient Paths and Zero Flux Surfaces of Molecular Electrostatic Potential. Journal of Chemical Theory and Computation. 12: 1705-13 |
| GADRE SR, KUMAR A. (2016) Bonding and Reactivity Patterns from Electrostatic Landscapes of Molecules Journal of Chemical Sciences. 128: 1519-1526 |