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Dr. Anmol Kumar
Dr. Anmol Kumar
Postdoctoral Fellow at University of Maryland
Verified email at outerbanks.umaryland.edu
Title
Cited by
Cited by
Year
Molecular electrostatics for probing lone pair–π interactions
N Mohan, CH Suresh, A Kumar, SR Gadre
Physical Chemistry Chemical Physics 15 (42), 18401-18409, 2013
1072013
Lone pairs: an electrostatic viewpoint
A Kumar, SR Gadre, N Mohan, CH Suresh
The Journal of Physical Chemistry A 118 (2), 526-532, 2014
1022014
FFParam: Standalone package for CHARMM additive and Drude polarizable force field parametrization of small molecules
A Kumar, O Yoluk, AD MacKerell Jr
Journal of Computational Chemistry 41 (9), 958-970, 2020
642020
Additive CHARMM36 Force Field for Nonstandard Amino Acids
A Croitoru, SJ Park, A Kumar, J Lee, W Im, AD MacKerell Jr, ...
Journal of Chemical Theory and Computation 17 (6), 3554-3570, 2021
502021
DAMQT 2.1. 0: A new version of the DAMQT package enabled with the topographical analysis of electron density and electrostatic potential in molecules
A Kumar, SD Yeole, SR Gadre, R López, JF Rico, G Ramírez, I Ema, ...
Journal of computational chemistry 36 (31), 2350-2359, 2015
472015
Topology of molecular electron density and electrostatic potential with DAMQT
R López, JF Rico, G Ramírez, I Ema, D Zorrilla, A Kumar, SD Yeole, ...
Computer Physics Communications 214, 207-215, 2017
232017
Stabilization of Si (0) and Ge (0) compounds by different silylenes and germylenes: a density functional and molecular electrostatic study
S Sarmah, AK Guha, AK Phukan, A Kumar, SR Gadre
Dalton Transactions 42 (36), 13200-13209, 2013
222013
Harnessing Deep Learning for Optimization of Lennard-Jones Parameters for the Polarizable Classical Drude Oscillator Force Field
P Chatterjee, MY Sengul, A Kumar, AD MacKerell Jr.
Journal of Chemical Theory and Computation, 2022
192022
Exploring the gradient paths and zero flux surfaces of molecular electrostatic potential
A Kumar, SR Gadre
Journal of chemical theory and computation 12 (4), 1705-1713, 2016
192016
Deep Neural Network Model to Predict the Electrostatic Parameters in the Polarizable Classical Drude Oscillator Force Field
A Kumar, P Pandey, P Chatterjee, AD MacKerell Jr
Journal of Chemical Theory and Computation 18 (3), 1711-1725, 2022
172022
On the electrostatic nature of electrides
A Kumar, SR Gadre
Physical Chemistry Chemical Physics 17 (22), 15030-15035, 2015
152015
Luminescent naphthalimide-tagged ruthenium (ii)–arene complexes: cellular imaging, photocytotoxicity and transferrin binding
P Srivastava, M Verma, A Kumar, P Srivastava, R Mishra, S Sivakumar, ...
Dalton Transactions 50 (10), 3629-3640, 2021
132021
Bonding and reactivity patterns from electrostatic landscapes of molecules
SR Gadre, A Kumar
Journal of Chemical Sciences 128, 1519-1526, 2016
132016
Drude polarizable lipid force field with explicit treatment of long-range dispersion: Parametrization and validation for saturated and monounsaturated zwitterionic lipids
Y Yu, RM Venable, J Thirman, P Chatterjee, A Kumar, RW Pastor, B Roux, ...
Journal of Chemical Theory and Computation 19 (9), 2590-2605, 2023
122023
Inhibition Ability of Natural Compounds on Receptor-Binding Domain of SARS-CoV2: An In Silico Approach
M Nedyalkova, M Vasighi, S Sappati, A Kumar, S Madurga, V Simeonov
Pharmaceuticals 14 (12), 1328, 2021
122021
Hybrid QTAIM and electrostatic potential-based quantum topology phase diagrams for water clusters
A Kumar, SR Gadre, X Chenxia, X Tianlv, SR Kirk, S Jenkins
Physical Chemistry Chemical Physics 17 (23), 15258-15273, 2015
112015
Predicting Partition Coefficients of Neutral and Charged Solutes in the Mixed SLES–Fatty Acid Micellar System
M Turchi, AA Kognole, A Kumar, Q Cai, G Lian, AD MacKerell Jr
The Journal of Physical Chemistry B 124 (9), 1653-1664, 2020
82020
Understanding lone pair-π interactions from electrostatic viewpoint
SR Gadre, A Kumar
Noncovalent Forces, 391-418, 2015
82015
Molecular Electrostatic Potential-Based Atoms in Molecules: Shielding Effects and Reactivity Patterns
A Kumar, SR Gadre
Australian Journal of Chemistry 69 (9), 975-982, 2016
62016
Constructing Potential Energy Surface with Correlated Theory for Dipeptides Using Molecular Tailoring Approach
SS Khire, N Gattadahalli, ND Gurav, A Kumar, SR Gadre
ChemPhysChem 24 (10), e202200784, 2023
32023
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