Division of Structural Chemistry

Research interests:

Partnership

• University of Lodz, Department of Theoretical and Structural Chemistry
• Bialystok University of Technology, Division of Chemistry
• Institute of Bioorganic Chemistry, Polish Academy of Sciences, Poznan
• Center for Structural Genomics of Infectious Diseases (CSGID) at Argonne National Laboratory/University of Chicago, USA
• Center for Cancer Research, National Cancer Institute/Argonne National Laboratory, Argonne, IL 60439, USA
• Department of Chemistry, National Institute of Technology, Rourkela 769008, Odisha, India

Grants

Krzysztof Brzeziński, Grant NCN: OPUS nr 2013/09/B/NZ1/01880 pt. „The active center and beyond: towards new selective inhibitors of S-adenosyl-L-homocysteine hydrolase. Structural enzymological studies”, 
Lead time: 2014 - 2017, allocated budget: 502 065 PLN

Krzysztof Brzeziński, Grant NCN: SONATA BIS nr 2018/30/E/NZ1/00729 "Inhibition of S-adenosyl-L-homocysteine hydrolase from Pseudomonas aeruginosa by targeting the enzyme dynamics"
Lead time: 2019 - 2023, allocated budget: 3 181 200 PLN

Conferences organized by team members

• ІX International Scientific-Technical Conference “Advance in Petroleum and Gas Industry and Petrochemistry”;
  May 14-18, 2018 (http://apgip.org.ua/en/apgip-9-home/) – Krzysztof Brzeziński
• I International Summer School “Biocrystallography for the high-throughput era”; July 1-5, 2014 (biocrystallography.org.pl) – Krzysztof Brzeziński, Sławomir Wojtulewski
• I International Summer School “Organic Photovoltaics – from molecules to solar cells”; July 1-3, 2014 (photovoltaics.org.pl) – Krzysztof Brzeziński, Sławomir Wojtulewski
• Conference „Trends in BioNanoTechno” accompanying the opening ceremony of the Centre for Synthesis and Analysis "BioNanoTechno" of the University of Bialystok (http://biol-chem.uwb.edu.pl/nano/conference.php) –  Krzysztof Brzeziński

Head of the Department

dr hab. Artur Ratkiewicz, prof. UwB

Academic Staff

dr Barbara Bankiewicz

dr Sławomir Wojtulewski

Technicians

mgr Jerzy Iwaniuk

PhD students

mgr Maciej Baradyn

Publications

Sidorowicz K., Ratkiewicz A., Nodzewska A., Łaźny R. "Determination of the N-invertomer stereochemistry in N-substituted nortropanones and norgranatanones using computational and NMR methods”, Comptez Rendus Chimie 18(6), 693-704 (2015)

Le X.T., Mai T.V.T., Ratkiewicz A., Huynh L.K. “Mechanism and kinetics of low-temperature oxidation of a biodiesel surrogate: Methyl propanoate radicals with oxygen molecule”, Journal of Physical Chemistry A, 119(16), 3689–3703 (2015)

Sidorowicz K., Łaźny R., Nodzewska A., Wołosewicz K., Ratkiewicz A., Urbanczyk-Lipkowska Z., Kalicki P. “Isomerisationand configurational assignment of 2-alkyltropane and 2-alkylgranatane derivedhydrazones”, Tetrahedron 71(32), 5148–5158 (2015)

Plonska-Brzezinska M.E., Bobrowska D.M., Sharma A., Rodziewicz P., Tomczyk M., Czyrko J., Brzezinski K. "Triple helical collagen-like peptide interactions with selected polyphenolic compounds" RSC Advances 5, 95443–95453 (2015)

Rybarczyk-Pirek A. J., Łukomska-Rogala M., Wojtulewski S., Palusiak M. "N-Oxide as a Proton Accepting Group in Multicomponent Crystals: X-ray and Theoretical Studies on New p-Nitropyridine-N-oxide Co-Crystals" Crystal Growth and Design, 15(12), 5802-5815 (2015)

Świderski G., Kalinowska M., Świsłocka R., Wojtulewski S., Lewandowski W. ''The experimental and theoretical study on the influence of alkali metals on the electronic charge distribution in five-membered aromatic acids (2-thiophenecarboxylic, 2-furanecarboxylic and 2-pyrrolecarboxylic acids)" POLYHEDRON, 97, 118-139, (2015)

Matczak P., Wojtulewski S. ''Performance of Møller-Plesset second-order perturbation theory and density functional theory in predicting the interaction between stannylenes and aromatic molecules”. Journal of Molecular Modeling 21(3), 1-20, (2015)

Krygowski T. M., Bankiewicz B., Czarnocki Z., Palusiak M., ''Quasi-Aromaticity – What Does It Mean?”, Tetrahedron 71, 4895-4908 (2015)

Turulski, J. "Dimension of the Gibbs function topological manifold: 1. Graph representation of the thermodynamic equilibrium state", Journal of Mathematical Chemistry 53(2), 495-513 (2015)

Turulski, J. "Dimension of the Gibbs function topological manifold: 2. Thermodynamically stable binary quasicrystals: Reality or artefact?", Journal of Mathematical Chemistry 53(2), 517-526 (2015)

2014

Starsze publikacje

Huynh L. K., Panasewicz S., Ratkiewicz A., Truong T.N. "Ab Initio Study on the Kinetics of Hydrogen Abstraction for the H + Alkene → H₂ + Alkenyl Reaction Class" Journal of Physical Chemistry A; 111(11); 2156-2165 (2007)

Huynh L. K., Ratkiewicz A., Truong T. N. "Kinetics of the Hydrogen Abstraction OH + Alkane → H₂O + Alkyl Reaction Class: An Application of the Reaction Class Transition State Theory" . Journal of Physical Chemistry A; 110(2); 473-484 (2006)

Ratkiewicz A., Truong T. N. "Automated mechanism generation: From symbolic calculation to complex chemistry" International Journal of Quantum Chemistry, 106, 244-255 (2006)

Świderski G., Kalinowska M., Wojtulewski S., Lewandowski.W. "Experimental (FT-IR, FT-Raman, 1H NMR) and theoretical study of magnesium, calcium, strontium, and barium picolinates" Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Available online 10 August 2005

Lewandowski W., Świderski G., Świslocka R., Wojtulewski S., Koczoń P. "Spectroscopic (Raman, FT-IR and NMR) and theoretical study of alkali metal picolinates" Journal of Physical Organic Chemistry (2005)

Wojtulewski S., Grabowski S.J. "Blue-shifting C-H...Y intramolecular hydrogen bonds - DFT and AIM analyses" Chemical Physics 309, 183-188 (2005)

J.Turulski, J.Niedzielski, "Novel type thermodynamically stable phase in complex chemical system", Match, 82, 19-28, (2004)

J.Turulski, J.Niedzielski, "Earth's biodiversity as interpreted by a chemist", J.Math.Chem., 36, 29-40, (2004)

Ratkiewicz A., Truong T.N. "Applications of chemical graph theory for automated mechanism generation" J.Chem.Inf. & Computer Sci. 43: 36-44 (2003)

Wojtulewski S., Grabowski S.J. "DFT and AIM Studies on Two-Ring Resonance Assisted Hydrogen Bonds" Journal of Molecular Structure (Teochem) 621. 285-291 (2003)

Wojtulewski S., Grabowski S.J. "Analysis of different proton donors and proton acceptors for intramoleculalar hydrogen bonds."Chemical Physics Letters 378. 388-394 (2003)

Turulski J., Su T., Niedzielski J., Pezler B. "Classical theories of the ion/linear quadrupole capture" Int.J.Mass Spectrom.216,115-128 (2002)

Turulski J., Niedzielski J. "The use of graph theory in thermodynamics of phase equilibria" J.Chem.Inf. & Computer Sci.:42, 534-539 (2002)

Wiśniewska M., Grabowski S.J. "Hydrogen bonding properties of the complexes of formaldehyde" Monatshefte fur chemie 133: 305-312 (2002)

Wojtulewski S., Grabowski S.J. "Ab initio and AIM studies on intramolecular dihydrogen bonds" J. Molec. Struct. 645: 287-294 (2002)

Wojtulewski S., Grabowski S.J. "Unconventional F-H...π hydrogen bonds - ab initio and AIM study" Journal of Molecular Structure 605, 235-240 (2002)

Grabowski S.J., Wiśniewska M. "The existence of extremely short O-H bond within O-H...O systems" J. Molec. Struct. 559: 201-207 (2001)

Ratkiewicz A., Niedzielski J.,  Turulski J., "Effect of a homonuclear molecule on the rate of ion capture", Chem.Phys., 263, 317-325 (2001)

Turulski J., Niedzielski J., Su T., "Simple capture collision model for cation-anion reactions in the gas phase", Chem.Phys., 264, 197-201, (2001)

Grabowski S. J., Krygowski T. M., "The Proton Transfer Path for C=O...H-O Systems Modelled From Crystal Structure Data" CHEMICAL PHYSICS LETTERS, 305, 247-250 (1999)

Ratkiewicz A., Niedzielski J.,  Turulski J., "Isotope effects in the ion/molecule capture", Int.J.Mass Spectrom. Ion Processes 184, 75-81 (1999)

Grabowski S. J., Krygowski T. M., "Estimation of the Proton Position and the Energy of O-H..O Bridges in Crystals from X-ray Diffraction Data" TETRAHEDRON, 1998, 54, 5683-5694

Krygowski T. M., Grabowski S. J., Konarski J., "Water Molecules as a Gluing Factor in Organic Crystals and Biological Systems" TETRAHEDRON, 1998,  54, 11311-11316

Grabowski S. J., Analysis of C=O...H-O Interactions in Organic Crystal Structures TETRAHEDRON, 1998, Vol. 54, pp 10153-10160

Pezler B., Niedzielski J., Ratkiewicz A., Turulski J., "Temperature dependence of the charge-linear dipole capture rate constant "CHEM PHYS 1997, 222, 215-221

Grabowski S. J., "Simulation of the Orthorhombic Crystal Structure of Acetylene Using Atom-Atom Potential Calculations" J CHEMRES-S, 1996, vol. S , 534-535

Grabowski S. J., Wilamowski J., Osman D., Speioł J. J., Rodier N., Synthesis, Crystal Structure and Intramolecular Interactions of 2-Methyl-3-(2methylphenyl)-but-1-ene-1,1-dicarbonitrile (MMBD) AUST J CHEM, 1996, 49, 951-954

Ratkiewicz A., Turulski J., Niedzielski J., "Non-adiabatic effects in the reactions of strongly polar ions with molecule" J.Chem.Soc. Faraday Trans., 92, 4155-4158, (1996)

Bukowski R., Jeziorski B., Rybak S., Szalewicz K., 2nd-Order Correlation-Energy for H2O Using Explicitly Correlated Gaussian Geminals, J CHEM PHYS, 1995, 102(2), 888-897

Grabowski S. J., Dubis A., Intramolecular C-H..Hydrogen Bonds in the Crystal-Structure of Ethyl 3,4,5-Trimethoxybenzoate (Etmb) POLISH J CHEM, 1995, 69(2), 218-222

Grabowski S. J., Pi-Electrons as an Acceptor of Proton in H-Bonds in the Structure of Acetylene POLISH J CHEM, 1995, Vol 69, Iss 2, pp 223-228

Ratkiewicz A., Niedzielski J., Turulski J., Non-adiabatic Effects in Ion-Molecule Reactions INT J MASS SPECTROM ION PROC, 142(1-2), 31-39 (1995)

Ratkiewicz A., Turulski J., Niedzielski J., "Non-adiabatic effects in ion/ molecule reactions" Int. J. Mass Spectrom. Ion Processes, 139, 155-162, (1995),

Turulski J., Niedzielski J., Pezler B. "The capture rate of an ion by a symmetrical top quadrupole" Chem.Phys.,192, 319-323, (1995),

Turulski J., Niedzielski J., "Transition State Theory of Fast Charge-Transfer Reactions", in "Advances in Classical Trajectory Methods" ed. W. Hase, JAI Press Greenwich, 2, 209-253,(1994)

Turulski J., Niedzielski J., Pezler B., "Transition- State Theory treatment of capture collisions between ions and symmetric top dipolar molecules." J.Chem.Soc.Faraday Trans., 90, 3061-3063, (1994)

Turulski J., Niedzielski J., "The classical langevin rate constant for the ion- molecule capture: when, if at all, is it constant ?"  Int.J. Mass Spectrom. Ion Processes, 139, 155-162, (1994)

Pezler B., Turulski J., Niedzielski J. "Effect of anisotropy of polarizibility of the linear quadrupole molecule on the rate of ion capture" J. Chem.Soc. Faraday Trans., 89, 655-670, (1993)

Turulski J., Mazurek A., Niedzielski J."Effect of the transmission reflection properties of the barrier for the activated complex on the rate" Int. J.Mass Spectr.Ion Processes, 128, 165-171 ,(1993)

Turulski J., Niedzielski J., Sakimoto K. "The rate of ion-linear dipole capture at extremely low temperatures estimated with the use the SACM" Chem.Phys., 177, 387-395, (1993),