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The Journal of Physical Chemistry. B|May 1, 2024
FFParam-v2.0: A Comprehensive Tool for CHARMM Additive and Drude Polarizable Force-Field Parameter Optimization and ValidationAnmol Kumar, Alexander D MacKerellJournal of Computational Chemistry|December 31, 2019
FFParam: Standalone package for CHARMM additive and Drude polarizable force field parametrization of small moleculesAnmol Kumar, Ozge Yoluk, Alexander D MacKerellJournal of Computational Chemistry|May 16, 2025
Non-Covalent Molecular Interaction Rules to Define Internal Dimer Coordinates for Quantum Mechanical Potential Energy ScansSuliman Sharif, Anmol Kumar, Alexander D MacKerellJournal of Chemical Theory and Computation|February 11, 2022
Deep Neural Network Model to Predict the Electrostatic Parameters in the Polarizable Classical Drude Oscillator Force FieldAnmol Kumar, Poonam Pandey, Payal Chatterjee, et al.Journal of Chemical Theory and Computation|April 1, 2022
Harnessing Deep Learning for Optimization of Lennard-Jones Parameters for the Polarizable Classical Drude Oscillator Force FieldPayal Chatterjee, Mert Y Sengul, Anmol Kumar, et al.Journal of Chemical Information and Modeling|September 16, 2024
Combined Physics- and Machine-Learning-Based Method to Identify Druggable Binding Sites Using SILCS-HotspotsErik B Nordquist, Mingtian Zhao, Anmol Kumar, et al.Journal of Chemical Theory and Computation|December 5, 2024
Modeling Ligand Binding Site Water Networks with Site Identification by Ligand Competitive Saturation: Impact on Ligand Binding Orientations and Relative Binding AffinitiesAnmol Kumar, Himanshu Goel, Wenbo Yu, et al.The Journal of Physical Chemistry. B|January 21, 2020
Predicting Partition Coefficients of Neutral and Charged Solutes in the Mixed SLES-Fatty Acid Micellar SystemMattia Turchi, Abhishek A Kognole, Anmol Kumar, et al.Journal of Chemical Theory and Computation|May 19, 2021
Additive CHARMM36 Force Field for Nonstandard Amino AcidsAnastasia Croitoru, Sang-Jun Park, Anmol Kumar, et al.Journal of Chemical Theory and Computation|March 4, 2025
Increasing the Accuracy and Robustness of the CHARMM General Force Field with an Expanded Training SetAnastasia Croitoru, Anmol Kumar, Jean-Christophe Lambry, et al.Pageof 44