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tel: 22 55 26 394 e-mail: pkumar/at/chem.uw.edu.pl address: ul. Pasteura 1 room: 163.8 Researchgate |
Publications
| 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] |
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| 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] |
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| 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] |
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| 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 ] |
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| 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] |
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| 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] |
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| 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] |
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| 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] |
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| 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] |
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| 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] |
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