| Year |
Citation |
Score |
| 2023 |
Yu Y, Venable RM, Thirman J, Chatterjee P, Kumar A, Pastor RW, Roux B, MacKerell AD, Klauda JB. 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. PMID 37071552 DOI: 10.1021/acs.jctc.3c00203 |
0.73 |
|
| 2023 |
Khire SS, Gattadahalli N, Gurav ND, Kumar A, Gadre S. Constructing Potential Energy Surface With Correlated Theory For Dipeptides Using Molecular Tailoring Approach. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 36735449 DOI: 10.1002/cphc.202200784 |
0.532 |
|
| 2022 |
Chatterjee P, Sengul MY, Kumar A, MacKerell AD. 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. PMID 35362975 DOI: 10.1021/acs.jctc.2c00115 |
0.664 |
|
| 2022 |
Kumar A, Pandey P, Chatterjee P, MacKerell AD. 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. PMID 35148088 DOI: 10.1021/acs.jctc.1c01166 |
0.721 |
|
| 2020 |
Turchi M, Kognole AA, Kumar A, Cai Q, Lian G, MacKerell AD. Predicting Partition Coefficients of Neutral and Charged Solutes in the Mixed SLES-Fatty Acids Micellar System. The Journal of Physical Chemistry. B. PMID 31955574 DOI: 10.1021/acs.jpcb.9b11199 |
0.727 |
|
| 2019 |
Kumar A, Yoluk O, MacKerell AD. FFParam: Standalone package for CHARMM additive and Drude polarizable force field parametrization of small molecules. Journal of Computational Chemistry. PMID 31886576 DOI: 10.1002/jcc.26138 |
0.76 |
|
| 2017 |
López R, Rico JF, Ramírez G, Ema I, Zorrilla D, Kumar A, Yeole SD, Gadre SR. Topology of molecular electron density and electrostatic potential with DAMQT Computer Physics Communications. 214: 207-215. DOI: 10.1016/J.Cpc.2017.01.012 |
0.578 |
|
| 2016 |
Kumar A, Gadre SR. Exploring the Gradient Paths and Zero Flux Surfaces of Molecular Electrostatic Potential. Journal of Chemical Theory and Computation. 12: 1705-13. PMID 26881455 DOI: 10.1021/Acs.Jctc.6B00073 |
0.604 |
|
| 2016 |
GADRE SR, KUMAR A. Bonding and Reactivity Patterns from Electrostatic Landscapes of Molecules Journal of Chemical Sciences. 128: 1519-1526. DOI: 10.1007/S12039-016-1160-7 |
0.617 |
|
| 2015 |
Kumar A, Yeole SD, Gadre SR, López R, Rico JF, Ramírez G, Ema I, Zorrilla D. DAMQT 2.1.0: A new version of the DAMQT package enabled with the topographical analysis of electron density and electrostatic potential in molecules. Journal of Computational Chemistry. 36: 2350-9. PMID 26505259 DOI: 10.1002/Jcc.24212 |
0.56 |
|
| 2015 |
Kumar A, Gadre SR, Chenxia X, Tianlv X, Kirk SR, Jenkins S. Hybrid QTAIM and electrostatic potential-based quantum topology phase diagrams for water clusters. Physical Chemistry Chemical Physics : Pccp. 17: 15258-73. PMID 25992948 DOI: 10.1039/C5Cp01039J |
0.495 |
|
| 2015 |
Kumar A, Gadre SR. On the electrostatic nature of electrides. Physical Chemistry Chemical Physics : Pccp. 17: 15030-5. PMID 25988720 DOI: 10.1039/C5Cp02112J |
0.541 |
|
| 2014 |
Kumar A, Gadre SR, Mohan N, Suresh CH. Lone pairs: an electrostatic viewpoint. The Journal of Physical Chemistry. A. 118: 526-32. PMID 24372481 DOI: 10.1021/Jp4117003 |
0.636 |
|
| 2013 |
Mohan N, Suresh CH, Kumar A, Gadre SR. Molecular electrostatics for probing lone pair-π interactions. Physical Chemistry Chemical Physics : Pccp. 15: 18401-9. PMID 24085157 DOI: 10.1039/C3Cp53379D |
0.663 |
|
| 2013 |
Sarmah S, Guha AK, Phukan AK, Kumar A, Gadre SR. Stabilization of Si(0) and Ge(0) compounds by different silylenes and germylenes: a density functional and molecular electrostatic study. Dalton Transactions (Cambridge, England : 2003). 42: 13200-9. PMID 23884376 DOI: 10.1039/C3Dt50926E |
0.696 |
|
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