P. Dominiak

发表

Frequency and hydrogen bonding of nucleobase homopairs in small molecule crystals

M. Cabaj, P. Dominiak, 2020, Nucleic acids research.

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.

P. Coppens, K. Jarzembska, A. Volkov, 2009, Acta crystallographica. Section D, Biological crystallography.

Universal Method for Electrostatic Interaction Energies Estimation with Charge Penetration and Easily Attainable Point Charges.

B. Dittrich, P. Dominiak, Prashant Kumar, 2018, Journal of chemical theory and computation.

Transferability of atomic multipoles in amino acids and peptides for various density partitions.

M. Woińska, P. Dominiak, 2013, The journal of physical chemistry. A.

X-ray wavefunction refinement and comprehensive structural studies on bromo-substituted analogues of 2-deoxy-d-glucose in solid state and solution

W. Priebe, W. Koźmiński, K. Woźniak, 2022, RSC advances.

Quantum Crystallography: Current Developments and Future Perspectives.

C. F. Matta, M. Sierka, A. Madsen, 2018, Chemistry.

Hirshfeld atom refinement for modelling strong hydrogen bonds.

M. Spackman, E. Nishibori, K. Sugimoto, 2014, Acta crystallographica. Section A, Foundations and advances.

Phosphorylation of serine 264 impedes active site accessibility in the E1 component of the human pyruvate dehydrogenase multienzyme complex.

E. Ciszak, R. Golbik, K. Tittmann, 2007, Biochemistry.

Structural Basis for Flip-Flop Action of Thiamin Pyrophosphate-dependent Enzymes Revealed by Human Pyruvate Dehydrogenase*

E. Ciszak, L. Korotchkina, P. Dominiak, 2003, Journal of Biological Chemistry.

Intermolecular Interactions in Ionic Crystals of Nucleobase Chlorides—Combining Topological Analysis of Electron Densities with Energies of Electrostatic Interactions

M. Cabaj, P. Dominiak, Prashant Kumar, 2019, Crystals.

Refinement of organic crystal structures with multipolar electron scattering factors

P. Dominiak, Barbara Gruza, M. Chodkiewicz, 2019, Acta crystallographica. Section A, Foundations and advances.

From a Single Molecule to Molecular Crystal Architectures: Structural and Energetic Studies of Selected Uracil Derivatives

K. Jarzembska, K. Woźniak, P. Dominiak, 2012 .

New version of the theoretical databank of transferable aspherical pseudoatoms, UBDB2011--towards nucleic acid modelling.

K. Jarzembska, P. Dominiak, 2012, Acta crystallographica. Section A, Foundations of crystallography.

New lacunar-type and pendant groups containing derivatives of β-unsubstituted dibenzotetraaza[14]annulenes—syntheses and crystal structures

K. Woźniak, L. Sieroń, P. Dominiak, 2008 .

Corundum, diamond, and PtS metal-organic frameworks with a difference: self-assembly of a unique pair of 3-connecting D2d-symmetric 3,3',5,5'-tetrakis(4-pyridyl)bimesityl.

G. Savitha, J. N. Moorthy, K. Woźniak, 2005, Angewandte Chemie.

TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data.

K. Jha, P. Dominiak, Prashant Kumar, 2020, Acta crystallographica Section B, Structural science, crystal engineering and materials.

Reliability and Validity of the German Version of the Schema Mode Inventory

G. Jacob, E. Schouten, N. Reiss, 2012 .

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

P. Dominiak, Prashant Kumar, 2021, Molecules.

Supramolecular solids and time-resolved diffraction

M. Messerschmidt, P. Coppens, M. Gembicky, 2006 .

Refinements on electron diffraction data of β-glycine in MoPro: a quest for an improved structure model

C. Jelsch, K. Jha, P. Dominiak, 2021, Journal of Applied Crystallography.

Interplay between Charge Density Distribution, Crystal Structure Energetic Features, and Crystal Morphology of 6-Methyl-2-thiouracil

C. Lecomte, K. Jarzembska, P. Dominiak, 2013 .

Hoogsteen–Watson–Crick 9-Methyladenine:1-Methylthymine Complex: Charge Density Study in the Context of Crystal Engineering and Nucleic Acid Base Pairing

A. Góral, K. Jarzembska, P. Dominiak, 2013 .

Electron density is not spherical: the many applications of the transferable aspherical atom model

P. Dominiak, Marta Kulik, M. Kulik, 2022, Computational and structural biotechnology journal.

Multipolar Atom Types from Theory and Statistical Clustering (MATTS) Data Bank: Restructurization and Extension of UBDB

K. Jha, P. Dominiak, Barbara Gruza, 2022, J. Chem. Inf. Model..

Multipolar Atom Types from Theory and Statistical Clustering (MATTS) Data Bank: Impact of Surrounding Atoms on Electron Density from Cluster Analysis

P. Dominiak, Marta Kulik, M. Chodkiewicz, 2022, J. Chem. Inf. Model..

Verification of structural and electrostatic properties obtained by the use of different pseudoatom databases.

C. Jelsch, B. Dittrich, S. Domagała, 2011, Acta crystallographica. Section A, Foundations of crystallography.

Experimental charge-density study of paracetamol--multipole refinement in the presence of a disordered methyl group.

Chick C. Wilson, K. Woźniak, J. Bąk, 2009, Acta crystallographica. Section A, Foundations of crystallography.

Is it possible to derive quantitative information on polarization of electron density from the multipolar model?

J. Bąk, P. Dominiak, Ż. Czyżnikowska, 2012, Acta crystallographica. Section A, Foundations of crystallography.

Molecular tapes in the structure of isoguaninium chloride.

P. Dominiak, U. Budniak, 2018, Acta crystallographica. Section C, Structural chemistry.

Structural and Dynamical Aspects of Electrostatic Interactions by Applying Aspherical Atom Model in HIV-1 Protease

P. Dominiak, Prashant Kumar, 2016 .

Finding optimal radial-function parameters for S atoms in the Hansen-Coppens multipole model through refinement of theoretical densities.

P. Coppens, P. Dominiak, 2006, Acta crystallographica. Section A, Foundations of crystallography.

The Role of Electrostatic Interactions in IFIT5-RNA Complexes Predicted by the UBDB+EPMM Method

K. Młynarczyk, P. Dominiak, Marta Kulik, 2022, The journal of physical chemistry. B.

New refinement strategies for pseudoatom databank - towards wider range of application

K. Woźniak, P. Dominiak, S. Bojarowski, 2022 .

Refinement of hydrogen positions in (NH4)2SeO4

N. Zink, A. Pawlukojć, K. Woźniak, 2007 .

Neutral and ionic multiple hydrogen bonded moieties in crystal structure of a one tripodal Schiff base

E. Grech, K. Woźniak, P. Dominiak, 2004 .

Investigation into factors influencing stereoselectivity in the reactions of heterocycles with donor-acceptor-substituted rhodium carbenoids.

H. Davies, Dominic L. Ventura, P. Dominiak, 2006, The Journal of organic chemistry.

Neutral and ionic hydrogen bonding in Schiff bases.

E. Grech, S. Teat, K. Woźniak, 2003, Chemistry.

Bis- and Tris(tetraazamacrocyclic) Copper Complexes with Disulfide Linkers

Urszula E. Wawrzyniak, P. Śledź, R. Bilewicz, 2008 .

Tartaric acid and its O-acyl derivatives. 7. Crystal structure of O-p-anisoyl-D-tartaric acid and its dimethylammonium salt trihydrate

K. Woźniak, T. Boiński, M. Wierzbicki, 2013, Journal of Structural Chemistry.

Carbon monoxide-promoted carbene insertion into the aryl substituent of an N-heterocyclic carbene ligand: Buchner reaction in a ruthenium carbene complex.

Milan Gembicky, J. Keister, M. Gembicky, 2005, Journal of the American Chemical Society.

Intermolecular Interaction Energies from Experimental Charge Density Studies

J. Ángyán, P. Dominiak, E. Espinosa, 2011 .

Strong intramolecular hydrogen bonding involving nitro- and acetyl groups: Deuterium Isotope effects on chemical shifts

P. Hansen, P. Dominiak, K. Wozniak, 2006 .

Factor analysis of deuterium isotope effects on 13C NMR chemical shifts in Schiff bases.

P. Hansen, K. Woźniak, P. Dominiak, 2005, Chemistry.

On the accuracy and precision of X-ray and neutron diffraction results as a function of resolution and the electron density model

Simon Grabowsky, D. Jayatilaka, K. Woźniak, 2020, IUCrJ.

Multi-temperature study of potassium uridine-5'-monophosphate: electron density distribution and anharmonic motion modelling.

K. Jarzembska, K. Woźniak, M. Gutmann, 2017, Acta crystallographica Section B, Structural science, crystal engineering and materials.

Refinement of the (NH4)3H(SO4)2 crystal structure: II. X-ray and neutron single-crystal diffraction from phase II at room temperature

I. Natkaniec, M. Reehuis, K. Woźniak, 2007 .

Refinement of the crystal structure of [Rbx(NH4)1−x]3H(SO4)2(x = 0.11) by single-crystal X-ray and neutron diffraction: I. Phase II at 300 K

A. I. Baranov, I. Natkaniec, M. Frontasyeva, 2008 .

H-bonding dependent structures of (NH4+)3H+(SO4 2-)2. Mechanisms of phase transitions.

K. Woźniak, P. Dominiak, W. Kołodziejski, 2003, Inorganic chemistry.

Hydrogen atoms can be located accurately and precisely by x-ray crystallography

Simon Grabowsky, D. Jayatilaka, K. Woźniak, 2016, Science Advances.

The PI3K pathway preserves metabolic health through MARCO-dependent lipid uptake by adipose tissue macrophages

Jörg Menche, F. Gruber, M. Febbraio, 2020, Nature Metabolism.

Sunitinib: from charge-density studies to interaction with proteins.

A. Kutner, A. Góral, K. Jarzembska, 2014, Acta crystallographica. Section D, Biological crystallography.

The influence of fluorine position on the properties of fluorobenzoxaboroles.

B. Gierczyk, E. Tomecka, G. Schroeder, 2015, Bioorganic chemistry.

Protonated nucleobases are not fully ionized in their chloride salt crystals and form metastable base pairs further stabilized by the surrounding anions

M. Cabaj, P. Dominiak, Prashant Kumar, 2018, IUCrJ.

Validation of X-ray Wavefunction Refinement.

D. Jayatilaka, B. Dittrich, K. Woźniak, 2017, Chemphyschem : a European journal of chemical physics and physical chemistry.

Effect of the environment on molecular properties: synthesis, structure, and photoluminescence of Cu(I) bis(2,9-dimethyl-1,10-phenanthroline) nanoclusters in eight different supramolecular frameworks.

M. Messerschmidt, P. Coppens, M. Gembicky, 2006, Inorganic chemistry.

DiSCaMB: a software library for aspherical atom model X-ray scattering factor calculations with CPUs and GPUs.

Paul D Adams, Pavel V Afonine, Nigel W Moriarty, 2018, Journal of applied crystallography.

Continua of interactions between pairs of atoms in molecular crystals.

E. Grech, W. Minor, M. Chruszcz, 2006, Chemistry.

Extension of the transferable aspherical pseudoatom data bank for the comparison of molecular electrostatic potentials in structure-activity studies.

P. Dominiak, Prashant Kumar, S. Bojarowski, 2019, Acta crystallographica. Section A, Foundations and advances.

Interplay of point multipole moments and charge penetration for intermolecular electrostatic interaction energies from the University at Buffalo pseudoatom databank model of electron density.

P. Dominiak, Prashant Kumar, S. Bojarowski, 2017, Acta crystallographica Section B, Structural science, crystal engineering and materials.

A Comparative Study of Transferable Aspherical Pseudoatom Databank and Classical Force Fields for Predicting Electrostatic Interactions in Molecular Dimers

Alexander D. MacKerell, K. Vanommeslaeghe, K. Jarzembska, 2014, Journal of chemical theory and computation.

Towards the best model for H atoms in experimental charge-density refinement.

K. Woźniak, P. Dominiak, A. Hoser, 2009, Acta crystallographica. Section A, Foundations of crystallography.

A Universal and Straightforward Approach to Include Penetration Effects in Electrostatic Interaction Energy Estimation.

P. Dominiak, Prashant Kumar, S. Bojarowski, 2016, Chemphyschem : a European journal of chemical physics and physical chemistry.

peri-Interactions in naphthalenes, 13 [1] 8-Dimethylamino-naphth-1-yl carbinols as model systems for potential N→Si/P interactions

K. Woźniak, P. Dominiak, G. P. Schiemenz, 2005 .

A Theoretical Databank of Transferable Aspherical Atoms and Its Application to Electrostatic Interaction Energy Calculations of Macromolecules.

Marc Messerschmidt, Philip Coppens, M. Messerschmidt, 2007, Journal of chemical theory and computation.

Electrostatic interactions in aminoglycoside-RNA complexes.

J. Trylska, A. Góral, M. Jasiński, 2015, Biophysical journal.

Crystal and molecular structure of 1α-hydroxylated analogs of vitamins D

A. Kutner, K. Woźniak, P. Dominiak, 2005 .

Differences and similarities among hypoxanthinium nitrate hydrate structures.

M. Cabaj, P. Dominiak, R. Gajda, 2019, Acta crystallographica. Section C, Structural chemistry.

Structural variability and the nature of intermolecular interactions in Watson-Crick B-DNA base pairs.

Jerzy Leszczynski, Paulina M. Dominiak, Robert W. Góra, 2010, The journal of physical chemistry. B.

A comparative study of transferable theoretical aspherical pseudoatom data bank and classical force field in predicting the electrostatic interaction in molecular dimers

K. Jarzembska, P. Dominiak, Prashant Kumar, 2013 .

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.

P. Coppens, K. Jarzembska, A. Volkov, 2009, Acta crystallographica. Section D, Biological crystallography.