List of works by Paulina M Dominiak

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

scientific article published on 21 February 2014

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

scientific article published on 01 January 2007

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

scientific article published on 11 May 2016

A universal method for electrostatic interaction energies estimation with charge penetration and easily attainable point charges

scientific article published on 07 November 2018

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

scientific article published on 01 November 2005

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

scientific article

Continua of interactions between pairs of atoms in molecular crystals

scientific article published on February 2006

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

scientific article published on 01 March 2005

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

scientific article published in February 2018

Differences and similarities among hypoxanthinium nitrate hydrate structures

scientific article published on 05 July 2019

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

scientific article published on 01 November 2006

Electrostatic interactions in aminoglycoside-RNA complexes.

scientific article

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

scientific article published on 17 October 2009

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

scientific article published on 28 February 2019

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

scientific article published on 14 April 2006

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

scientific article published on 01 March 2003

Hirshfeld atom refinement for modelling strong hydrogen bonds

scientific article published on 30 August 2014

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

scientific article

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

scientific article published on 28 July 2017

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

scientific article published on 01 July 2006

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

scientific article published on 25 September 2012

Mechanistic Studies of UV Assisted [4 + 2] Cycloadditions in Synthetic Efforts toward Vibsanin E

scientific article published on 11 August 2007

Molecular tapes in the structure of isoguaninium chloride

scientific article published on 21 December 2017

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

scientific article

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

scientific article published on 17 November 2011

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

scientific article published on 25 August 2020

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

scientific article

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

scientific article published on 08 June 2018

Refinement of organic crystal structures with multipolar electron scattering factors

scientific article published on 01 January 2020

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

scientific article published in December 2007

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

scientific article published on 7 July 2021

Structural basis for flip-flop action of thiamin pyrophosphate-dependent enzymes revealed by human pyruvate dehydrogenase

scientific article (publication date: 6 June 2003)

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

scientific article published on 29 April 2014

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

scientific article published on 10 April 2020

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

scientific article published on 16 November 2020

The influence of fluorine position on the properties of fluorobenzoxaboroles

scientific article published on 14 May 2015

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

scientific article published on 17 June 2009

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

scientific article published on 26 September 2011

Validation of X-ray Wavefunction Refinement.

scientific article published on 23 November 2017

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

scientific article published on 26 January 2011

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