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All papers authored by Anmol Kumar

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2024 Anmol Kumar

FFParam-v2.0: A Comprehensive Tool for CHARMM Additive and Drude Polarizable Force-Field Parameter Optimization and Validation

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Anmol Kumar

, Himanshu Goel, Wenbo Yu, Mingtian Zhao, Alexander D. MacKerell

Modeling Ligand Binding Site Water Networks with Site-Identification by Ligand Competitive Saturation: Impact on Ligand Binding Orientations and Relative Binding Affinities

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2023 Yalun Yu

, Richard M. Venable, Jonathan Thirman, Payal Chatterjee, Anmol Kumar

, Richard W. Pastor

, Benoît Roux

, Alexander D. MacKerell

, Jeffery B. Klauda

Drude Polarizable Lipid Force Field with Explicit Treatment of Long-Range Dispersion: Parametrization and Validation for Saturated and Monounsaturated Zwitterionic Lipids

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2022 Anmol Kumar

, Rafael López

, Frank Martínez, Guillermo Ramírez, Ignacio Ema, David Zorrilla, Sachin D. Yeole, Shridhar R. Gadre

DAMQT 3: Advanced suite for the analysis of molecular density and related properties in large systems

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Payal Chatterjee

, Mert Y. Sengul

, Anmol Kumar

, Alexander D. MacKerell

Harnessing Deep Learning for Optimization of Lennard-Jones Parameters for the Polarizable Classical Drude Oscillator Force Field

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Anmol Kumar

, Poonam Pandey, Payal Chatterjee, Alexander D. MacKerell

Deep Neural Network Model to Predict the Electrostatic Parameters in the Polarizable Classical Drude Oscillator Force Field

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This paper is made freely available by the publisher.

2021 Miroslava Nedyalkova

, Mahdi Vasighi

, Subrahmanyam Sappati

, Anmol Kumar

, Sergio Madurga

, Vasil Simeonov

Inhibition Ability of Natural Compounds on Receptor-Binding Domain of SARS-CoV2: An In Silico Approach

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Anastasia Croitoru, Sang-Jun Park

, Anmol Kumar

, Jumin Lee

, Wonpil Im

, Alexander D. MacKerell

, Alexey Aleksandrov

Additive CHARMM36 Force Field for Nonstandard Amino Acids

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Payal Srivastava

, Madhu Verma, Anmol Kumar

, Ashis Kumar Patra

, Priyanka Srivastava, Ramranjan Mishra, Sri Sivakumar

Luminescent Naphthalimide-Tagged Ruthenium(II)-Arene Complexes: Cellular Imaging, Photocytotoxicity And Transferrin Binding

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2020 Benjamin Diethelm-Varela, Anmol Kumar

, Caitlin Lynch

, Gregory H. Imler, Jeffrey R. Deschamps

, Yue Li

, Menghang Xia, Alexander D. MacKerell

, Fengtian Xue

Stereoisomerization of human constitutive androstane receptor agonist CITCO

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Mattia Turchi, Abhishek A. Kognole, Anmol Kumar

, Qiong Cai

, Guoping Lian, Alexander D. MacKerell

Predicting Partition Coefficients of Neutral and Charged Solutes in the Mixed SLES–Fatty Acid Micellar System

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2019 Anmol Kumar

, Ozge Yoluk, Alexander D. MacKerell

FFParam: Standalone package for CHARMM additive and Drude polarizable force field parametrization of small molecules

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Anmol Kumar

, Alexander D. MacKerell

Use of Cyano Probes in QM/MM Simulations to Study the Effect of Ion Concentration and Temperature of the Environment on a Uracil Nucleotide and DNA

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2017 Rafael López

, Jaime Fernández Rico, Guillermo Ramírez, Ignacio Ema, David Zorrilla, Anmol Kumar

, Sachin D. Yeole, Shridhar R. Gadre, John Ballantyne

Topology of molecular electron density and electrostatic potential with DAMQT

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2016 Shridhar R. Gadre, Anmol Kumar

Bonding and Reactivity Patterns from Electrostatic Landscapes of Molecules

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Anmol Kumar

, Shridhar R. Gadre

Exploring the Gradient Paths and Zero Flux Surfaces of Molecular Electrostatic Potential

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Anmol Kumar

, Shridhar R. Gadre

Molecular Electrostatic Potential-Based Atoms in Molecules: Shielding Effects and Reactivity Patterns

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2015 Anmol Kumar

, Sachin D. Yeole, Shridhar R. Gadre, Rafael López

, Jaime F. Rico, Guillermo Ramírez, Ignacio Ema, David Zorrilla

DAMQT 2.1.0: A new version of the DAMQT package enabled with the topographical analysis of electron density and electrostatic potential in molecules

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Anmol Kumar

, Shridhar R. Gadre

On the electrostatic nature of electrides

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Anmol Kumar

, Shridhar R. Gadre, Xiao Chenxia, Xu Tianlv, Steven Robert Kirk, Samantha Jenkins

Hybrid QTAIM and electrostatic potential-based quantum topology phase diagrams for water clusters

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All papers authored by Anmol Kumar