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Items: 35

1.

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

Kumar P, Gruza B, Bojarowski SA, Dominiak PM.

Acta Crystallogr A Found Adv. 2019 Mar 1;75(Pt 2):398-408. doi: 10.1107/S2053273319000482. Epub 2019 Feb 28.

PMID:
30821272
2.

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

Bojarowski SA, Kumar P, Wandtke CM, Dittrich B, Dominiak PM.

J Chem Theory Comput. 2018 Dec 11;14(12):6336-6345. doi: 10.1021/acs.jctc.8b00781. Epub 2018 Nov 7.

PMID:
30359528
3.

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

Kumar P, Cabaj MK, Pazio A, Dominiak PM.

IUCrJ. 2018 Jun 8;5(Pt 4):449-469. doi: 10.1107/S2052252518006346. eCollection 2018 Jul 1.

4.

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

Chodkiewicz ML, Migacz S, Rudnicki W, Makal A, Kalinowski JA, Moriarty NW, Grosse-Kunstleve RW, Afonine PV, Adams PD, Dominiak PM.

J Appl Crystallogr. 2018 Feb 1;51(Pt 1):193-199. doi: 10.1107/S1600576717015825. eCollection 2018 Feb 1.

5.

Quantum Crystallography: Current Developments and Future Perspectives.

Genoni A, Bučinský L, Claiser N, Contreras-García J, Dittrich B, Dominiak PM, Espinosa E, Gatti C, Giannozzi P, Gillet JM, Jayatilaka D, Macchi P, Madsen AØ, Massa L, Matta CF, Merz KM Jr, Nakashima PNH, Ott H, Ryde U, Schwarz K, Sierka M, Grabowsky S.

Chemistry. 2018 Aug 1;24(43):10881-10905. doi: 10.1002/chem.201705952. Epub 2018 Jul 13.

PMID:
29488652
6.

Molecular tapes in the structure of isoguaninium chloride.

Budniak UA, Dominiak PM.

Acta Crystallogr C Struct Chem. 2018 Jan 1;74(Pt 1):108-112. doi: 10.1107/S2053229617017685. Epub 2017 Dec 21.

PMID:
29303504
7.

Validation of X-ray Wavefunction Refinement.

Woińska M, Jayatilaka D, Dittrich B, Flaig R, Luger P, Woźniak K, Dominiak PM, Grabowsky S.

Chemphyschem. 2017 Dec 6;18(23):3334-3351. doi: 10.1002/cphc.201700810. Epub 2017 Nov 23.

PMID:
29168318
8.

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

Bojarowski SA, Kumar P, Dominiak PM.

Acta Crystallogr B Struct Sci Cryst Eng Mater. 2017 Aug 1;73(Pt 4):598-609. doi: 10.1107/S2052520617005510. Epub 2017 Jul 28.

PMID:
28762970
9.

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

Jarzembska KN, Řlepokura K, Kamiński R, Gutmann MJ, Dominiak PM, Woźniak K.

Acta Crystallogr B Struct Sci Cryst Eng Mater. 2017 Aug 1;73(Pt 4):550-564. doi: 10.1107/S2052520617005534. Epub 2017 Jul 26.

PMID:
28762967
10.

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

Woińska M, Grabowsky S, Dominiak PM, Woźniak K, Jayatilaka D.

Sci Adv. 2016 May 27;2(5):e1600192. doi: 10.1126/sciadv.1600192. eCollection 2016 May.

11.

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

Bojarowski SA, Kumar P, Dominiak PM.

Chemphyschem. 2016 Aug 18;17(16):2455-60. doi: 10.1002/cphc.201600390. Epub 2016 Jun 15.

PMID:
27166026
12.

The influence of fluorine position on the properties of fluorobenzoxaboroles.

Adamczyk-Woźniak A, Cabaj MK, Dominiak PM, Gajowiec P, Gierczyk B, Lipok J, Popenda Ł, Schroeder G, Tomecka E, Urbański P, Wieczorek D, Sporzyński A.

Bioorg Chem. 2015 Jun;60:130-5. doi: 10.1016/j.bioorg.2015.05.004. Epub 2015 May 14.

PMID:
26004751
13.

Electrostatic interactions in aminoglycoside-RNA complexes.

Kulik M, Goral AM, Jasiński M, Dominiak PM, Trylska J.

Biophys J. 2015 Feb 3;108(3):655-65. doi: 10.1016/j.bpj.2014.12.020.

14.

Hirshfeld atom refinement for modelling strong hydrogen bonds.

Woińska M, Jayatilaka D, Spackman MA, Edwards AJ, Dominiak PM, Woźniak K, Nishibori E, Sugimoto K, Grabowsky S.

Acta Crystallogr A Found Adv. 2014 Sep;70(Pt 5):483-98. doi: 10.1107/S2053273314012443. Epub 2014 Aug 30.

PMID:
25176996
15.

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

Malińska M, Jarzembska KN, Goral AM, Kutner A, Woźniak K, Dominiak PM.

Acta Crystallogr D Biol Crystallogr. 2014 May;70(Pt 5):1257-70. doi: 10.1107/S1399004714002351. Epub 2014 Apr 29.

PMID:
24816095
16.

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

Kumar P, Bojarowski SA, Jarzembska KN, Domagała S, Vanommeslaeghe K, Mackerell AD Jr, Dominiak PM.

J Chem Theory Comput. 2014 Apr 8;10(4):1652-1664. Epub 2014 Feb 21.

17.

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

Bąk JM, Czyżnikowska Z, Dominiak PM.

Acta Crystallogr A. 2012 Nov;68(Pt 6):705-14. doi: 10.1107/S010876731203317X. Epub 2012 Sep 25.

PMID:
23075613
18.

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

Jarzembska KN, Dominiak PM.

Acta Crystallogr A. 2012 Jan;68(Pt 1):139-47. doi: 10.1107/S0108767311042176. Epub 2011 Nov 17.

PMID:
22186290
19.

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

Woińska M, Dominiak PM.

J Phys Chem A. 2013 Feb 21;117(7):1535-47. doi: 10.1021/jp204010v. Epub 2011 Sep 26.

PMID:
21942712
20.

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

Bąk JM, Domagała S, Hübschle C, Jelsch C, Dittrich B, Dominiak PM.

Acta Crystallogr A. 2011 Mar;67(Pt 2):141-53. doi: 10.1107/S0108767310049731. Epub 2011 Jan 26.

PMID:
21325717
21.

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

Czyznikowska Z, Góra RW, Zaleśny R, Lipkowski P, Jarzembska KN, Dominiak PM, Leszczynski J.

J Phys Chem B. 2010 Jul 29;114(29):9629-44. doi: 10.1021/jp101258q.

PMID:
20604521
22.

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

Bak JM, Dominiak PM, Wilson CC, Woźniak K.

Acta Crystallogr A. 2009 Nov;65(Pt 6):490-500. doi: 10.1107/S0108767309031729. Epub 2009 Oct 17.

PMID:
19844032
23.

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

Hoser AA, Dominiak PM, Woźniak K.

Acta Crystallogr A. 2009 Jul;65(Pt 4):300-11. doi: 10.1107/S0108767309019862. Epub 2009 Jun 17.

PMID:
19535851
24.

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.

Dominiak PM, Volkov A, Dominiak AP, Jarzembska KN, Coppens P.

Acta Crystallogr D Biol Crystallogr. 2009 May;65(Pt 5):485-99. doi: 10.1107/S0907444909009433. Epub 2009 Apr 18.

25.

Mechanistic studies of UV assisted [4 + 2] cycloadditions in synthetic efforts toward vibsanin E.

Nikolai J, Loe Ø, Dominiak PM, Gerlitz OO, Autschbach J, Davies HM.

J Am Chem Soc. 2007 Sep 5;129(35):10763-72. Epub 2007 Aug 11.

PMID:
17691775
26.

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

Dominiak PM, Volkov A, Li X, Messerschmidt M, Coppens P.

J Chem Theory Comput. 2007 Jan;3(1):232-47. doi: 10.1021/ct6001994.

PMID:
26627168
28.

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

Hedley SJ, Ventura DL, Dominiak PM, Nygren CL, Davies HM.

J Org Chem. 2006 Jul 7;71(14):5349-56.

PMID:
16808525
29.
30.

Continua of interactions between pairs of atoms in molecular crystals.

Dominiak PM, Makal A, Mallinson PR, Trzcinska K, Eilmes J, Grech E, Chruszcz M, Minor W, Woźniak K.

Chemistry. 2006 Feb 20;12(7):1941-9.

PMID:
16389615
31.

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

Galan BR, Gembicky M, Dominiak PM, Keister JB, Diver ST.

J Am Chem Soc. 2005 Nov 16;127(45):15702-3.

PMID:
16277502
32.

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

Dominiak PM, Filarowski A, Hansen PE, Woźniak K.

Chemistry. 2005 Aug 5;11(16):4758-66.

PMID:
15924288
33.

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

Ciszak EM, Korotchkina LG, Dominiak PM, Sidhu S, Patel MS.

J Biol Chem. 2003 Jun 6;278(23):21240-6. Epub 2003 Mar 21.

34.

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

Dominiak PM, Herold J, Kolodziejski W, Woźniak K.

Inorg Chem. 2003 Mar 10;42(5):1590-8.

PMID:
12611527
35.

Neutral and ionic hydrogen bonding in Schiff bases.

Dominiak PM, Grech E, Barr G, Teat S, Mallinson P, Woźniak K.

Chemistry. 2003 Feb 17;9(4):963-70.

PMID:
12584712

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