Prashant Kumar

tel: 22 55 26 394
e-mail: pkumar/at/
address: ul. Pasteura 1
room: 163.8


Bojarowski SA, Gruza B, Trzybiński D, Kamiński R, Hoser AA, Kumar P, Woźniak K, Dominiak PM
New refinement strategies for a pseudoatom databank – toward rapid electrostatic interaction energy estimations
Acta Cryst. B78, 823-834, Published: 2022
[DOI: 10.1107/S2052520622008800]
Jha KK, Gruza B, Sypko A, Kumar P, Chodkiewicz ML, Dominiak PM
Multipolar Atom Types from Theory and Statistical Clustering (MATTS) Data Bank: Restructurization and Extension of UBDB
J. Chem. Inf. Model., 62 (16), 3752–3765, Published: 2022
[DOI: 10.1021/acs.jcim.2c00144]
Kumar P, Dominiak PM
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 Study for HIV-1 Protease
Molecules 26, 3872-3887, Published: 2021
[DOI: 10.3390/molecules26133872]
Jha KK, Gruza B, Kumar P, Chodkiewicz ML, Dominiak PM
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Acta Crystallographica Section B B76, 296-306, Published: 2020
[DOI: 10.1107/S2052520620002917]
Kumar P, Cabaj MK, Dominiak PM
Intermolecular Interactions in Ionic Crystals of Nucleobase Chlorides—Combining Topological Analysis of Electron Densities with Energies of Electrostatic Interactions
Crystals 9, 688-705, Published: 2019
[DOI: 10.3390/cryst9120668 ]
Kumar P, Gruza B, Bojarowski SA, Dominiak PM
Extension of the transferable aspherical pseudoatom data bank for the comparison of molecular electrostatic potentials in structure–activity studies
Acta Crystallographica Section A 75, 398-408, Published: 2019
[DOI: 10.1107/S2053273319000482]
Bojarowski SA, Kumar P, Wandtke CM, Bittrich B, Dominiak PM
Universal Method for Electrostatic Interaction Energies Estimation with Charge Penetration and Easily Attainable Point Charges
Journal of Chemical Theory and Computation 14, 12, 6336–6345; Published: 2018
[DOI: 10.1021/acs.jctc.8b00781]
Kumar P, Cabaj MK, Pazio A, Dominiak PM
Protonated nucleobases are not fully ionized in their chloride salt crystals and form metastable base pairs further stabilized by the surrounding anions
IUCrJ 5, 449-469; Published: 2018
[DOI: 10.1107/S2052252518006346]
Bojarowski SA, Kumar P, Dominiak PM
Interplay of point multipole moments and charge penetration for intermolecular electrostatic interaction energies from the University at Buffalo pseudoatom databank model of electron density
Acta Crystallographica Section B 73, 598-609, Published: 2017
[DOI: 10.1107/S2052520617005510]
Bojarowski SA, Kumar P, Dominiak PM
A Universal and Straightforward Approach to Include Penetration Effects in Electrostatic Interaction Energy Estimation
ChemPhysChem 17, 2455-2460, Published: 2016
[DOI: 10.1002/cphc.201600390]
Kumar P, Bojarowski SA, Jarzembska KN, Domagala S, Vanommeslaeghe K, MacKerell AD, Dominiak PM
A Comparative Study of Transferable Aspherical Pseudoatom Databank and Classical Force Fields for Predicting Electrostatic Interactions in Molecular Dimers
Journal of Chemical Theory and Computation 10, 1652-1664, Published: 2014
[DOI: 10.1021/ct4011129]