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Prashant Kumar
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Extension of the transferable aspherical pseudoatom data bank for the comparison of molecular electrostatic potentials in structure-activity studies
P Kumar, B Gruza, Bojarowski, S A., M Dominiak, P.
Acta Crystallographica Section A FOUNDATIONS AND ADVANCES 75 (2), 398-408, 2019
232019
A comparative study of transferable aspherical pseudoatom databank and classical force fields for predicting electrostatic interactions in molecular dimers
P Kumar, SA Bojarowski, KN Jarzembska, S Domagała, ...
Journal of chemical theory and computation 10 (4), 1652-1664, 2014
232014
A universal and straightforward approach to include penetration effects in electrostatic interaction energy estimation
SA Bojarowski, P Kumar, PM Dominiak
ChemPhysChem 17 (16), 2455-2460, 2016
212016
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
KK Jha, B Gruza, P Kumar, ML Chodkiewicz, PM Dominiak
Acta Crystallographica Section B: Structural Science, Crystal Engineering …, 2020
152020
Universal method for electrostatic interaction energies estimation with charge penetration and easily attainable point charges
SA Bojarowski, P Kumar, CM Wandtke, B Dittrich, PM Dominiak
Journal of Chemical Theory and Computation 14 (12), 6336-6345, 2018
122018
Interplay of point multipole moments and charge penetration for intermolecular electrostatic interaction energies from the University at Buffalo pseudoatom databank model of …
SA Bojarowski, P Kumar, PM Dominiak
Acta Crystallographica Section B: Structural Science, Crystal Engineering …, 2017
122017
Protonated nucleobases are not fully ionized in their chloride salt crystals and form metastable base pairs further stabilized by the surrounding anions
P Kumar, MK Cabaj, A Pazio, PM Dominiak
IUCrJ 5 (4), 449-469, 2018
92018
Intermolecular interactions in ionic crystals of nucleobase chlorides—combining topological analysis of electron densities with energies of electrostatic interactions
P Kumar, MK Cabaj, PM Dominiak
Crystals 9 (12), 668, 2019
72019
Phytochemicals as uropathognic Escherichia coli FimH antagonist: In vitro and in silico approach.
SK Jaiswal, NK Sharma, S Krishnan, A Kumar, O Prakash, P Kumar, ...
Current molecular medicine, 2018
62018
Structural and dynamical aspects of electrostatic interactions by applying aspherical atom model in HIV-1 protease
P Kumar, PM Dominiak
Biophysical Journal 110 (3), 380a, 2016
62016
Combining Molecular Dynamic Information and an Aspherical-Atom Data Bank in the Evaluation of the Electrostatic Interaction Energy in Multimeric Protein-Ligand Complex: A Case …
P Kumar, PM Dominiak
Molecules 26 (13), 3872, 2021
12021
Analysis of oligomeric proteins during unfolding by pH and temperature.
LA Bhattacharya P, Ganeshan T, Nandi S, Srivastava A, Kumar P, Rehan M ...
J Mol Model 15 (9), 1013-25, 2009
12009
New refinement strategies for pseudoatom databank-towards wider range of application
SA Bojarowski, B Gruza, D Trzybiński, R Kamiński, AA Hoser, P Kumar, ...
2022
Protonated nucleobases are not fully ionized and may form stable base pairs in the crystalline state
P Kumar, MK Cabaj, A Pazio, PM Dominiak
2017
Experimental charge densities of nucleobase chlorides from intermolecular interaction perspective
PM Dominiak, P Kumar, M Cabaj, A Pazio
ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES 73, C1439-C1439, 2017
2017
Inside Back Cover: A Universal and Straightforward Approach to Include Penetration Effects in Electrostatic Interaction Energy Estimation (ChemPhysChem 16/2016)
SA Bojarowski, P Kumar, PM Dominiak
ChemPhysChem 17 (16), 2607-2607, 2016
2016
Katarzyna N. Jarzembska, Slawomir Domagala and Paulina M. Dominiak Department of Chemistry, University of Warsaw, Pasteura 1, 02-093 Warsaw, Poland
P Kumar, SA Bojarowski
Foundations of Crystallography, 2013
2013
A Comparative Study of Transferable Theoretical Aspherical Pseudoatom Data Bank and Classical Force Field in Predicting the Coulombic Interaction of S66 Data-Set
P Kumar, KN Jarzembska, PM Dominiak
European Charge Density Meeting ECDM-6, 125, 2012
2012
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Articles 1–18