|
tel: 22 55 26 769 |
Publications
|
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] |
|
|
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] |
|