Publications

2020

  1. Cabaj MK, Dominiak PM
    Frequency and hydrogen bonding of nucleobase homopairs in small molecule crystals
    NUCLEIC ACIDS RESEARCH Published: 2020, [DOI: 10.1093/nar/gkaa629]
  2. 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, 1-11, Published: 2020 [DOI: /10.1107/S2052520620002917]
  3. Gruza B, Chodkiewicz ML, Krzeszczakowska J, Dominiak PM
    Refinement of organic crystal structures with multipolar electron scattering factors
    ACTA CRYSTALLOGRAPHICA SECTION A 76, 92-109, Published: 2020, [DOI: 10.1107/S2053273319015304]

2019

  1. 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 ]
  2. Cabaj MK, Gajda R, Hoser A, Makal A, Dominiak PM
    Differences and similarities among hypoxanthinium nitrate hydrate structures
    ACTA CRYSTALLOGRAPHICA SECTION C 75, 1036-1044, Published: 2019, [DOI: 10.1107/S2053229619008702]
  3. 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]

2018

  1. 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
    J. CHEM. THEORY COMPUT. 14, 12, 6336–6345; Published: 2018, [DOI: 10.1021/acs.jctc.8b00781]
  2. Genoni A, Bucinsky L, Claiser N, Contreras-Garcia J, Dittrich B, Dominiak PM, et al.
    Quantum Crystallography: Current Developments and Future Perspectives
    CHEMISTRY-A EUROPEAN JOURNAL 24, 43, 10881-10905; Published: 2018, [DOI: 10.1002/chem.201705952]
  3. 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]
  4. Chodkiewicz ML, Migacz S, Rudnicki W, Makal A, Kalinowski JA, Moriarty NW, Grosse-Kunstleve RW, Afonine PV, Adams PD, Dominiak PM
    DiSCaMB: a software library for aspherical atom model X-ray scattering factor calculations with CPUs and GPUs
    JOURNAL OF APPLIED CRYSTALLOGRAPHY 51, 193-199, Published: 2018, [DOI: 10.1107/S1600576717015825]
  5. Budniak UA, Dominiak PM
    Molecular tapes in the structure of isoguaninium chloride
    ACTA CRYSTALLOGRAPHICA SECTION C-STRUCTURAL CHEMISTRY 74, 108-112, Published: 2018, [DOI: 10.1107/S2053229617017685]

2017

  1. Woinska M, Jayatilaka D, Dittrich B, Flaig R, Luger P, Wozniak K, Dominiak PM, Grabowsky S
    Validation of X-ray Wavefunction Refinement
    CHEMPHYSCHEM 18, 3334-3351, Published: 2017, [DOI: 10.1002/cphc.201700810]
  2. Jarzembska KN, Slepokura K, Kaminski R, Gutmann MJ, Dominiak PM, Wozniak K
    Multi-temperature study of potassium uridine-5′-monophosphate: electron density distribution and anharmonic motion modelling
    ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS 73, 550-564, Published: 2017, [DOI: 10.1107/S2052520617005534]
  3. 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-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS 73, 598-609, Published: 2017, [DOI: 10.1107/S2052520617005510]

2016

  1. 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]
  2. Woinska M, Grabowsky S, Dominiak PM, Wozniak K, Jayatilaka D
    Hydrogen atoms can be located accurately and precisely by x-ray crystallography
    SCIENCE ADVANCES 2, Published: 2016, [DOI: 10.1126/sciadv.1600192]

2015

  1. Adamczyk-Wozniak A, Cabaj MK, Dominiak PM, Gajowiec P, Gierczyk B, Lipok J, Popenda L, Schroeder G, Tomecka E, Urbanski P, Wieczorek D, Sporzynski A
    The influence of fluorine position on the properties of fluorobenzoxaboroles
    BIOORGANIC CHEMISTRY 60, 130-135, Published: 2015, [DOI: 10.1016/j.bioorg.2015.05.004]
  2. Kulik M, Goral AM, Jasinski M, Dominiak PM, Trylska J
    Electrostatic Interactions in Aminoglycoside-RNA Complexes
    BIOPHYSICAL JOURNAL 108, 655-665, Published: 2015, [DOI: 10.1016/j.bpj.2014.12.020]

2014

  1. Woinska M, Jayatilaka D, Spackman MA, Edwards AJ, Dominiak PM, Wozniak K, Nishibori E, Sugimoto K, Grabowsky S
    Hirshfeld atom refinement for modelling strong hydrogen bonds
    ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES 70, 483-498, Published: 2014, [DOI: 10.1107/S2053273314012443]
  2. Malinska M, Jarzembska KN, Goral AM, Kutner A, Wozniak K, Dominiak PM
    Sunitinib: from charge-density studies to interaction with proteins
    ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY 70, 1257-1270, Published: 2014, [DOI: 10.1107/S1399004714002351]
  3. 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]
  4. Dominiak PM
    The importance and examples of application of aspherical pseudoatom databanks in small-molecule crystallography and their potential use in makromolecular crystallography
    Wiadomości Chemiczne 68, 429–455, Published: 2014, [YADDA: bwmeta1.element.baztech-8d225708-fbd7-453f-8ac1-9645b48628d9], paper in Polish

2013

  1. Jarzembska KN, Kaminski R, Wenger E, Lecomte C, Dominiak PM
    Interplay between Charge Density Distribution, Crystal Structure Energetic Features, and Crystal Morphology of 6-Methyl-2-thiouracil
    JOURNAL OF PHYSICAL CHEMISTRY C 117, 7764-7775, Published: 2013, [DOI: 10.1021/jp312158m]
  2. Woinska M, Dominiak PM
    Transferability of Atomic Multipoles in Amino Acids and Peptides for Various Density Partitions
    JOURNAL OF PHYSICAL CHEMISTRY A 117, 1535-1547, Published: 2013, [DOI: 10.1021/jp204010v]
  3. Wesela-Bauman G, Boinski T, Dominiak P, Hajmowicz H, Synoradzki L, Wierzbicki M, Wolinski B, Wozniak K, Zawada K
    Tartaric acid and its O-acyl derivatives. 7. Crystal structure of O-p-anisoyl-D-tartaric acid and its dimethylammonium salt trihydrate
    JOURNAL OF STRUCTURAL CHEMISTRY 54, 155-158, Published: 2013, [DOI: 10.1134/S0022476613010228]
  4. Jarzembska KN, Goral AM, Gajda R, Dominiak PM
    Hoogsteen-Watson-Crick 9-Methyladenine:1-Methylthymine Complex: Charge Density Study in the Context of Crystal Engineering and Nucleic Acid Base Pairing
    CRYSTAL GROWTH & DESIGN 13, 239-254, Published: 2013, [DOI: 10.1021/cg301393e]

2012

  1. Bak JM, Czyznikowska Z, Dominiak PM
    Is it possible to derive quantitative information on polarization of electron density from the multipolar model?
    ACTA CRYSTALLOGRAPHICA SECTION A 68, 705-714, Published: 2012, [DOI: 10.1107/S010876731203317X]
  2. Jarzembska KN, Kubsik M, Kaminski R, Wozniak K, Dominiak PM
    From a Single Molecule to Molecular Crystal Architectures: Structural and Energetic Studies of Selected Uracil Derivatives
    CRYSTAL GROWTH & DESIGN 12, 2508-2524, Published: 2012, [DOI: 10.1021/cg300129z]
  3. Jarzembska KN, Dominiak PM
    New version of the theoretical databank of transferable aspherical pseudoatoms, UBDB2011-towards nucleic acid modelling
    ACTA CRYSTALLOGRAPHICA SECTION A 68, 139-147, Published: 2012, [DOI: 10.1107/S0108767311042176]

2011

  1. Bak JM, Domagala S, Hubschle C, Jelsch C, Dittrich B, Dominiak PM
    Verification of structural and electrostatic properties obtained by the use of different pseudoatom databases
    ACTA CRYSTALLOGRAPHICA SECTION A 67, 141-153, Published: 2011, [DOI: 10.1107/S0108767310049731]

2010

  1. Czyznikowska Z, Gora RW, Zalesny R, Lipkowski P, Jarzembska KN, Dominiak PM, Leszczynski J
    Structural Variability and the Nature of Intermolecular Interactions in Watson-Crick B-DNA Base Pairs
    JOURNAL OF PHYSICAL CHEMISTRY B 114, 9629-9644, Published: 2010, [DOI: 10.1021/jp101258q]

2009

  1. Bak JM, Dominiak PM, Wilson CC, Wozniak K
    Experimental charge-density study of paracetamol – multipole refinement in the presence of a disordered methyl group
    ACTA CRYSTALLOGRAPHICA SECTION A 65, 490-500, Published: 2009, [DOI: 10.1107/S0108767309031729]
  2. Dominiak PM, Volkov A, Dominiak AP, Jarzembska KN, Coppens P
    Combining crystallographic information and an aspherical-atom data bank in the evaluation of the electrostatic interaction energy in an enzyme-substrate complex: influenza neuraminidase inhibition
    ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY 65, 485-499, Published: 2009, [DOI: 10.1107/S0907444909009433]