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Jerzy Leszczynski

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Andrey A Toropov; Alla P Toropova; Tomasz Puzyn; Emilio Benfenati; Giuseppina Gini; Danuta Leszczynska; Jerzy Leszczynski
QSAR as a random event: Modeling of nanoparticles uptake in PaCa2 cancer cells.
Gennady V Palamarchuk; Oleg V Shishkin; Leonid Gorb; Jerzy Leszczynski
Nucleic acid bases in anionic 2'-deoxyribonucleotides: a DFT/B3LYP study of structures, relative stability, and proton affinities.
Andrey A Toropov; Alla P Toropova; Emilio Benfenati; Giuseppina Gini; Danuta Leszczynska; Jerzy Leszczynski; Gilberto De Nucci
QSAR models for inhibitors of physiological impact of Escherichia coli that leads to diarrhea.

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2013: Andrey A Toropov; Alla P Toropova; Tomasz Puzyn; Emilio Benfenati; Giuseppina Gini; Danuta Leszczynska; Jerzy Leszczynski
QSAR as a random event: Modeling of nanoparticles uptake in PaCa2 cancer cells.
Chemosphere 2013;92(1):31-7.
2013: Gennady V Palamarchuk; Oleg V Shishkin; Leonid Gorb; Jerzy Leszczynski
Nucleic acid bases in anionic 2'-deoxyribonucleotides: a DFT/B3LYP study of structures, relative stability, and proton affinities.
The journal of physical chemistry. B 2013;117(10):2841-9.
2013: Andrey A Toropov; Alla P Toropova; Emilio Benfenati; Giuseppina Gini; Danuta Leszczynska; Jerzy Leszczynski; Gilberto De Nucci
QSAR models for inhibitors of physiological impact of Escherichia coli that leads to diarrhea.
Biochemical and biophysical research communications 2013;432(2):214-25.
2013: Jing Wang; Jiande Gu; Minh Tho Nguyen; Greg Springsteen; Jerzy Leszczynski
From formamide to purine: an energetically viable mechanistic reaction pathway.
The journal of physical chemistry. B 2013;117(8):2314-20.
2013: Andrey A Toropov; Alla P Toropova; Emilio Benfenati; Giuseppina Gini; Danuta Leszczynska; Jerzy Leszczynski
CORAL: QSPR model of water solubility based on local and global SMILES attributes.
Chemosphere 2013;90(2):877-80.
2012: Olexandr Isayev; Carlos E Crespo-Hernández; Leonid Gorb; Frances C Hill; Jerzy Leszczynski
In silico structure-function analysis of E. cloacae nitroreductase.
Proteins 2012;80(12):2728-41.
2012: Agnieszka Gajewicz; Danuta Leszczynska; Tomasz Puzyn; Bakhtiyor Rasulev; Piotr Urbaszek; Tandabany C Dinadayalane; Jerzy Leszczynski
Advancing risk assessment of engineered nanomaterials: application of computational approaches.
Advanced drug delivery reviews 2012;64(15):1663-93.
2012: Jiande Gu; Jerzy Leszczynski; Henry F Schaefer
Interactions of electrons with bare and hydrated biomolecules: from nucleic acid bases to DNA segments.
Chemical reviews 2012;112(11):5603-40.
2012: Andrey A Toropov; Alla P Toropova; Tomasz Puzyn; Emilio Benfenati; Giuseppina Gini; Danuta Leszczynska; Jerzy Leszczynski
Novel application of the CORAL software to model cytotoxicity of metal oxide nanoparticles to bacteria Escherichia coli.
Chemosphere 2012;89(9):1098-102.
2012: Patrick E Campbell; Ming-Bo Huang; Olexandr Isayev; Jerzy Leszczynski; Michael D Powell; William Roth; Syed A Ali; Vincent Craig Bond
Validation of a novel secretion modification region (SMR) of HIV-1 Nef using cohort sequence analysis and molecular modeling.
Journal of molecular modeling 2012;18(10):4603-13.
2012: Andrey A Toropov; A P Toropova; B F Rasulev; Emilio Benfenati; Giuseppina Gini; D Leszczynska; Jerzy Leszczynski
CORAL: QSPR modeling of rate constants of reactions between organic aromatic pollutants and hydroxyl radical.
Journal of computational chemistry 2012;33(23):1902-6.
2012: Andrey A Toropov; Alla P Toropova; Bakhtiyor F Rasulev; Emilio Benfenati; Giuseppina Gini; Danuta Leszczynska; Jerzy Leszczynski
CORAL: binary classifications (active/inactive) for Liver-Related Adverse Effects of Drugs.
Current drug safety 2012;7(4):257-61.
2012: Andrey A Toropov; Alla P Toropova; Emilio Benfenati; Giuseppina Gini; Danuta Leszczynska; Jerzy Leszczynski
Calculation of molecular features with apparent impact on both activity of mutagens and activity of anticancer agents.
Anti-cancer agents in medicinal chemistry 2012;12(7):807-17.
2012: Jing Wang; Jiande Gu; Jerzy Leszczynski
The electronic spectra and the H-bonding pattern of the sulfur and selenium substituted guanines.
Journal of computational chemistry 2012;33(19):1587-93.
2012: Frances C Hill; Gail S Blaustein; Leonid Gorb; Sergiy I Okovytyy; Liudmyla K Sviatenko; Jerzy Leszczynski
DFT M06-2X investigation of alkaline hydrolysis of nitroaromatic compounds.
Chemosphere 2012;88(5):635-43.
2012: Andrea Michalkova Scott; Miguel Fuentes-Cabrera; Frances C Hill; James P Lewis; Donald M Nicholson; Khorgolkhuu Odbadrakh; Tetyana Petrova; Jerzy Leszczynski
Molecular simulations of adsorption of RDX and TATP on IRMOF-1(Be).
Journal of molecular modeling 2012;18(7):3363-78.
2012: Jing Wang; Jiande Gu; Jerzy Leszczynski
Could hydrolysis of arsenic substituted DNA be prevented? Protection arises from stacking interactions.
Chemical communications (Cambridge, England) 2012;48(30):3626-8.
2012: Jason Ford-Green; Leonid Gorb; Olexandr Isayev; Edward J Perkins; Jerzy Leszczynski
Evaluation of natural and nitramine binding energies to 3-D models of the S1S2 domains in the N-methyl-D-aspartate receptor.
Journal of molecular modeling 2012;18(4):1273-84.
2012: Jiande Gu; Jerzy Leszczynski; Jing Wang; Yaoming Xie; Henry F Schaefer
Structural and electronic property responses to the arsenic/phosphorus exchange in GC-related DNA of the B-form.
Journal of computational chemistry 2012;33(8):817-21.
2012: Liudmyla Sviatenko; Leonid Gorb; Dmytro Hovorun; Jerzy Leszczynski
Interaction of 2'-deoxyadenosine with cis-2-butene-1,4-dial: computational approach to analysis of multistep chemical reactions.
The journal of physical chemistry. A 2012;116(9):2333-42.
2012: Oliva M Primera-Pedrozo; Bakhtiyor Rasulev; Zikri Arslan; Jerzy Leszczynski
Room temperature synthesis of PbSe quantum dots in aqueous solution: stabilization by interactions with ligands.
Nanoscale 2012;4(4):1312-20.
2012: Jiande Gu; Jing Wang; Jerzy Leszczynski
Electron attachment to the cytosine-centered DNA single strands: does base stacking matter?
The journal of physical chemistry. B 2012;116(4):1458-66.
2011: A P Toropova; Andrey A Toropov; Emilio Benfenati; Giuseppina Gini; D Leszczynska; Jerzy Leszczynski
CORAL: quantitative structure-activity relationship models for estimating toxicity of organic compounds in rats.
Journal of computational chemistry 2011;32(12):2727-33.
2011: Tomáš Zimmermann; Jerzy Leszczynski; Jaroslav V Burda
Activation of the cisplatin and transplatin complexes in solution with constant pH and concentration of chloride anions; quantum chemical study.
Journal of molecular modeling 2011;17(9):2385-93.
2011: Mikołaj M Mikołajczyk; Petr Toman; Robert Zaleśny; Zaneta Czyżnikowska; Jerzy Leszczynski; Wojciech Bartkowiak
Long-range corrected DFT calculations of charge-transfer integrals in model metal-free phthalocyanine complexes.
Journal of molecular modeling 2011;17(9):2143-9.
2011: Jing Wang; Jiande Gu; Jerzy Leszczynski
The electronic spectra of the sandwich stacked PFBT: a theoretical study.
The journal of physical chemistry. A 2011;115(24):6376-82.
2011: Julia Saloni; Paweł Kadłubański; Szczepan Roszak; Devashis Majumdar; Glake Hill; Jerzy Leszczynski
The evolution of bonding and thermodynamic properties of boron-doped small carbon clusters: an ab initio study.
Chemphyschem : a European journal of chemical physics and physical chemistry 2011;12(7):1358-66.
2011: A Michalkova; T L Robinson; Jerzy Leszczynski
Adsorption of thymine and uracil on 1:1 clay mineral surfaces: comprehensive ab initio study on influence of sodium cation and water.
Physical chemistry chemical physics : PCCP 2011;13(17):7862-81.
2011: Yana A Kholod; Ganna Gryn'ova; Leonid Gorb; Frances C Hill; Jerzy Leszczynski
Evaluation of the dependence of aqueous solubility of nitro compounds on temperature and salinity: a COSMO-RS simulation.
Chemosphere 2011;83(3):287-94.
2011: A Michalkova; Leonid Gorb; F Hill; Jerzy Leszczynski
Can the Gibbs free energy of adsorption be predicted efficiently and accurately: an M05-2X DFT study.
The journal of physical chemistry. A 2011;115(11):2423-30.
2011: Al'ona Furmanchuk; Olexandr Isayev; Leonid Gorb; Oleg V Shishkin; Dmytro M Hovorun; Jerzy Leszczynski
Novel view on the mechanism of water-assisted proton transfer in the DNA bases: bulk water hydration.
Physical chemistry chemical physics : PCCP 2011;13(10):4311-7.
2011: Tomasz Puzyn; Bakhtiyor Rasulev; Agnieszka Gajewicz; Xiaoke Hu; Thabitha P Dasari; Andrea Michalkova; Huey-Min Hwang; Andrey Toropov; Danuta Leszczynska; Jerzy Leszczynski
Using nano-QSAR to predict the cytotoxicity of metal oxide nanoparticles.
Nature nanotechnology 2011;6(3):175-8.
2011: Zdenĕk Futera; TomáS Koval; Jerzy Leszczynski; Jiande Gu; Mariusz Mitoraj; Monika Srebro; Jaroslav V Burda
Exploring a reaction mechanism for acetato ligand replacement in paddlewheel tetrakisacetatodirhodium (II,II) complex by ammonia: computational density functional theory study.
The journal of physical chemistry. A 2011;115(5):784-94.
2011: Alla P Toropova; Andrey A Toropov; Emilio Benfenati; Giuseppina Gini; Danuta Leszczynska; Jerzy Leszczynski
CORAL: QSPR models for solubility of [C60] and [C70] fullerene derivatives.
Molecular diversity 2011;15(1):249-56.
2010: Meng-Sheng Liao; Pierre Bonifassi; Jerzy Leszczynski; Paresh Chandra Ray; Ming-Ju Huang; John D Watts
Structure, bonding, and linear optical properties of a series of silver and gold nanorod clusters: DFT/TDDFT studies.
The journal of physical chemistry. A 2010;114(48):12701-8.
2010: Jaroslav V Burda; Andrzej W Sokalski; Jerzy Leszczynski
International workshop on "Modeling interaction in biomolecules IV", held in Hrubá Skála, 14-19 September 2009.
Journal of molecular modeling 2010;16(11):1671.
2010: Minori Uchimiya; Leonid Gorb; Olexandr Isayev; Mohammad M Qasim; Jerzy Leszczynski
One-electron standard reduction potentials of nitroaromatic and cyclic nitramine explosives.
Environmental pollution (Barking, Essex : 1987) 2010;158(10):3048-53.
2010: Al'ona Furmanchuk; Oleg V Shishkin; Olexandr Isayev; Leonid Gorb; Jerzy Leszczynski
New insight on structural properties of hydrated nucleic acid bases from ab initio molecular dynamics.
Physical chemistry chemical physics : PCCP 2010;12(33):9945-54.
2010: Jerzy Leszczynski
Bionanoscience: Nano meets bio at the interface.
Nature nanotechnology 2010;5(9):633-4.
2010: M A Turabekova; Bakhtiyor Rasulev; F N Dzhakhangirov; D Leszczynska; Jerzy Leszczynski
Aconitum and Delphinium alkaloids of curare-like activity. QSAR analysis and molecular docking of alkaloids into AChBP.
European journal of medicinal chemistry 2010;45(9):3885-94.
2010: Jiande Gu; Jing Wang; Jerzy Leszczynski
Electron attachment-induced DNA single-strand breaks at the pyrimidine sites.
Nucleic acids research 2010;38(16):5280-90.
2010: Z Czyznikowska; R W Góra; R Zaleśny; P Lipkowski; K N Jarzembska; Paulina Dominiak; Jerzy Leszczynski
Structural variability and the nature of intermolecular interactions in Watson-Crick B-DNA base pairs.
The journal of physical chemistry. B 2010;114(29):9629-44.
2010: Bakhtiyor Rasulev; Hrvoje Kusić; Danuta Leszczynska; Jerzy Leszczynski; Natalija Koprivanac
QSAR modeling of acute toxicity on mammals caused by aromatic compounds: the case study using oral LD50 for rats.
Journal of environmental monitoring : JEM 2010;12(5):1037-44.
2010: Eugene Muratov; Victor E Kuz'min; Anatoly G Artemenko; Nikolay A Kovdienko; Leonid Gorb; Frances Hill; Jerzy Leszczynski
New QSPR equations for prediction of aqueous solubility for military compounds.
Chemosphere 2010;79(8):887-90.
2010: Sean M Cook; Winfred G Aker; Bakhtiyor Rasulev; Huey-Min Hwang; Jerzy Leszczynski; Jessica J Jenkins; Vincent Shockley
Choosing safe dispersing media for C60 fullerenes by using cytotoxicity tests on the bacterium Escherichia coli.
Journal of hazardous materials 2010;176(1-3):367-73.
2010: Al'ona Furmanchuk; Olexandr Isayev; Oleg V Shishkin; Leonid Gorb; Jerzy Leszczynski
Hydration of nucleic acid bases: a Car-Parrinello molecular dynamics approach.
Physical chemistry chemical physics : PCCP 2010;12(14):3363-75.
2010: Devashis Majumdar; Szczepan Roszak; Jerzy Leszczynski
Density functional theory based studies on the nature of Raman and resonance Raman scattering of nerve agent bound to gold and oxide-supported gold clusters: a plausible way of detection.
The journal of physical chemistry. A 2010;114(12):4340-53.
2010: Anu Bamgbelu; Jing Wang; Jerzy Leszczynski
TDDFT study of the optical properties of Cy5 and its derivatives.
The journal of physical chemistry. A 2010;114(10):3551-5.
2009: Yana A Kholod; Eugene Muratov; Leonid G Gorb; Frances C Hill; Anatoly G Artemenko; Victor E Kuz'min; Mohammad Qasim; Jerzy Leszczynski
Application of quantum chemical approximations to environmental problems: prediction of water solubility for nitro compounds.
Environmental science & technology 2009;43(24):9208-15.
2009: Tomasz Puzyn; Danuta Leszczynska; Jerzy Leszczynski
Toward the development of "nano-QSARs": advances and challenges.
Small (Weinheim an der Bergstrasse, Germany) 2009;5(22):2494-509.
2009: Dmytro Kosenkov; Yana A Kholod; Leonid Gorb; Oleg V Shishkin; Gulnara M Kuramshina; Galina I Dovbeshko; Jerzy Leszczynski
Effect of a pH change on the conformational stability of the modified nucleotide queuosine monophosphate.
The journal of physical chemistry. A 2009;113(33):9386-95.
2009: Hrvoje Kusić; Bakhtiyor Rasulev; Danuta Leszczynska; Jerzy Leszczynski; Natalija Koprivanac
Prediction of rate constants for radical degradation of aromatic pollutants in water matrix: a QSAR study.
Chemosphere 2009;75(8):1128-34.
2009: Dmytro Kosenkov; Yana Kholod; Leonid Gorb; Oleg V Shishkin; Dmytro M Hovorun; Michel Mons; Jerzy Leszczynski
Ab initio kinetic simulation of gas-phase experiments: tautomerization of cytosine and guanine.
The journal of physical chemistry. B 2009;113(17):6140-50.
2009: Roman I Zubatyuk; Oleg V Shishkin; Leonid Gorb; Jerzy Leszczynski
Homonuclear versus heteronuclear resonance-assisted hydrogen bonds: tautomerism, aromaticity, and intramolecular hydrogen bonding in heterocyclic systems with different exocyclic proton donor/acceptor.
The journal of physical chemistry. A 2009;113(12):2943-52.
2009: TC Dinadayalane; Jerzy Leszczynski
In the pursuit of small "red shift" of C-H stretching vibrational frequency of C-H...pi interactions for benzene dimer: How to amend MP2 calculations to reproduce the experimental results.
The Journal of chemical physics 2009;130(8):081101.
2009: Slawomir J Grabowski; Tadeusz M Krygowski; Jerzy Leszczynski
An analysis of substituent effects in ethane derivatives: the quantum theory of atoms in molecules approach.
The journal of physical chemistry. A 2009;113(6):1105-10.
2008: J Srinivasa Rao; TC Dinadayalane; Jerzy Leszczynski; G Narahari Sastry
Comprehensive study on the solvation of mono- and divalent metal cations: Li+, Na+, K+, Be2+, Mg2+ and Ca2+.
The journal of physical chemistry. A 2008;112(50):12944-53.
2008: Katarzyna Brudnik; Dorota Wójcik-Pastuszka; Jerzy T Jodkowski; Jerzy Leszczynski
Theoretical study of the kinetics and mechanism of the decomposition of trifluoromethanol, trichloromethanol, and tribromomethanol in the gas phase.
Journal of molecular modeling 2008;14(12):1159-72.
2008: Tomekia Simeon; Krishnan Balasubramanian; Jerzy Leszczynski
New insights into the chemical and electronic properties of C69M [M = In-, Tl-, Sb+, Bi+] species.
The journal of physical chemistry. A 2008;112(47):12179-86.
2008: Yana Kholod; Dmytro Kosenkov; Sergiy Okovytyy; Leonid Gorb; Mohammad Qasim; Jerzy Leszczynski
CL-20 photodecomposition: ab initio foundations for identification of products.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2008;71(1):230-7.
2008: Victor E Kuz'min; Eugene Muratov; Anatoly G Artemenko; Leonid Gorb; Mohammad Qasim; Jerzy Leszczynski
The effects of characteristics of substituents on toxicity of the nitroaromatics: HiT QSAR study.
Journal of computer-aided molecular design 2008;22(10):747-59.
2008: Panaghiotis Karamanis; Demetrios Xenides; Jerzy Leszczynski
Polarizability evolution on natural and artificial low dimensional binary semiconductor systems: A case study of stoichiometric aluminum phosphide semiconductor clusters.
The Journal of chemical physics 2008;129(9):094708.
2008: Olexandr Isayev; Leonid Gorb; Mo Qasim; Jerzy Leszczynski
Ab initio molecular dynamics study on the initial chemical events in nitramines: thermal decomposition of CL-20.
The journal of physical chemistry. B 2008;112(35):11005-13.
2008: TC Dinadayalane; Dmitriy Afanasiev; Jerzy Leszczynski
Structures and energetics of the cation-pi interactions of Li+, Na+, and K+ with cup-shaped molecules: effect of ring addition to benzene and cavity selectivity.
The journal of physical chemistry. A 2008;112(34):7916-24.
2008: Edyta Dyguda-Kazimierowicz; W Andrzej Sokalski; Jerzy Leszczynski
Gas-phase mechanisms of degradation of hazardous organophosphorus compounds: do they follow a common pattern of alkaline hydrolysis reaction as in phosphotriesterase?
The journal of physical chemistry. B 2008;112(32):9982-91.
2008: Jaroslav V Burda; Andrzej W Sokalski; Jerzy Leszczynski
International workshop on "Modeling Interaction in Biomolecules III", held in Prague September 8th-13th, 2007.
Journal of molecular modeling 2008;14(8):649.
2008: Svetlana V Shishkina; Oleg V Shishkin; Sergey M Desenko; Jerzy Leszczynski
Conjugation and hyperconjugation in conformational analysis of cyclohexene derivatives containing an exocyclic double bond.
The journal of physical chemistry. A 2008;112(30):7080-9.
2008: A Michalkova; D Kosenkov; Leonid Gorb; Jerzy Leszczynski
Thermodynamics and kinetics of intramolecular water assisted proton transfer in Na+ -1-methylcytosine water complexes.
The journal of physical chemistry. B 2008;112(29):8624-33.
2008: V E Kuz'min; Eugene Muratov; A G Artemenko; Leonid Gorb; M Qasim; Jerzy Leszczynski
The effect of nitroaromatics' composition on their toxicity in vivo: novel, efficient non-additive 1D QSAR analysis.
Chemosphere 2008;72(9):1373-80.
2008: Andrey A Toropov; Bakhtiyor Rasulev; Jerzy Leszczynski
QSAR modeling of acute toxicity by balance of correlations.
Bioorganic & medicinal chemistry 2008;16(11):5999-6008.
2008: M K Shukla; Jerzy Leszczynski
Hydration-dependent structural deformation of guanine in the electronic singlet excited state.
The journal of physical chemistry. B 2008;112(16):5139-52.
2008: Panaghiotis Karamanis; Jerzy Leszczynski
Correlations between bonding, size, and second hyperpolarizability (gamma) of small semiconductor clusters: ab initio study on Al(n)P(n) clusters with n=2, 3, 4, 6, and 9.
The Journal of chemical physics 2008;128(15):154323.
2008: Pawel Wielgus; Szczepan Roszak; Devashis Majumdar; Julia Saloni; Jerzy Leszczynski
Theoretical studies on the bonding and thermodynamic properties of Ge n Si m (m+n=5) clusters: the precursors of germanium/silicon nanomaterials.
The Journal of chemical physics 2008;128(14):144305.
2008: Paresh Chandra Ray; P Bonifassi; Jerzy Leszczynski
Influence of the central metal ion on nonlinear optical and two-photon absorption properties of push-pull transition metal porphyrins.
The journal of physical chemistry. A 2008;112(13):2870-9.
2008: Malakhat A Turabekova; Bakhtiyor Rasulev; Mikhail G Levkovich; Nasrulla D Abdullaev; Jerzy Leszczynski
Aconitum and Delphinium sp. alkaloids as antagonist modulators of voltage-gated Na+ channels. AM1/DFT electronic structure investigations and QSAR studies.
Computational biology and chemistry 2008;32(2):88-101.
2008: Jing Wang; Jiande Gu; Jerzy Leszczynski
Theoretical modeling study for the phosphonylation mechanisms of the catalytic triad of acetylcholinesterase by sarin.
The journal of physical chemistry. B 2008;112(11):3485-94.
2008: Marek Doskocz; Szczepan Roszak; D Majumdar; Jacek Doskocz; Roman Gancarz; Jerzy Leszczynski
Theoretical studies on the mechanism of C-P bond cleavage of a model alpha-aminophosphonate in acidic condition.
The journal of physical chemistry. A 2008;112(10):2077-81.
2008: Manoj K Shukla; Madan Dubey; Jerzy Leszczynski
Theoretical investigation of electronic structures and properties of C60-gold nanocontacts.
ACS nano 2008;2(2):227-34.
2008: Matej Pavelka; MK Shukla; Jerzy Leszczynski; Jaroslav V Burda
Theoretical study of hydrated copper(II) interactions with guanine: a computational density functional theory study.
The journal of physical chemistry. A 2008;112(2):256-67.
2008: Dmytro Kosenkov; Leonid Gorb; Oleg V Shishkin; Jirí Sponer; Jerzy Leszczynski
Tautomeric equilibrium, stability, and hydrogen bonding in 2'-deoxyguanosine monophosphate complexed with Mg2+.
The journal of physical chemistry. B 2008;112(1):150-7.
2007: Reeshemah N Allen; Pawel Lipkowski; MK Shukla; Jerzy Leszczynski
Vibrational analysis of complexes of urate with IA group metal cations (Li+, Na+ and K+).
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2007;68(3):639-45.
2007: Pawel Wielgus; Devashis Majumdar; Szczepan Roszak; Jerzy Leszczynski
Structure and properties of the low-lying electronic states of CeC(2) and CeC(2)(+).
The Journal of chemical physics 2007;127(12):124307.
2007: Karol M Langner; W Andrzej Sokalski; Jerzy Leszczynski
Intriguing relations of interaction energy components in stacked nucleic acids.
The Journal of chemical physics 2007;127(11):111102.
2007: Julia Saloni; Szczepan Roszak; Miroslaw Miller; Jerzy Leszczynski
Thermodynamic studies of bromine-iodine competition in the formation of NaSnXYZ (X, Y, Z, = Br or I) complexes.
The journal of physical chemistry. A 2007;111(37):9139-44.
2007: M K Shukla; Jerzy Leszczynski
Electronic spectra, excited state structures and interactions of nucleic acid bases and base assemblies: a review.
Journal of biomolecular structure & dynamics 2007;25(1):93-118.
2007: Olexandr Isayev; Leonid Gorb; Jerzy Leszczynski
Theoretical calculations: can Gibbs free energy for intermolecular complexes be predicted efficiently and accurately?
Journal of computational chemistry 2007;28(9):1598-609.
2007: Shuguang Wang; Yinghong Sheng; Manliang Feng; Jerzy Leszczynski; Lei Wang; Hiroyasu Tachikawa; Hongtao Yu
Light-induced cytotoxicity of 16 polycyclic aromatic hydrocarbons on the US EPA priority pollutant list in human skin HaCaT keratinocytes: relationship between phototoxicity and excited state properties.
Environmental toxicology 2007;22(3):318-27.
2007: Olexandr Isayev; Leonid Gorb; Igor Zilberberg; Jerzy Leszczynski
Electronic structure and bonding of {Fe(PhNO2)}6 complexes: a density functional theory study.
The journal of physical chemistry. A 2007;111(18):3571-6.
2007: Olexandr Isayev; Al'ona Furmanchuk; Oleg V Shishkin; Leonid Gorb; Jerzy Leszczynski
Are isolated nucleic acid bases really planar? A Car-Parrinello molecular dynamics study.
The journal of physical chemistry. B 2007;111(13):3476-80.
2007: Andrey A Toropov; Danuta Leszczynska; Jerzy Leszczynski
Predicting water solubility and octanol water partition coefficient for carbon nanotubes based on the chiral vector.
Computational biology and chemistry 2007;31(2):127-8.
2007: Svetlana V Shishkina; Oleg V Shishkin; Sergey M Desenko; Jerzy Leszczynski
Heterocyclic analogues of cyclohexene: theoretical studies of the molecular structures and ring-inversion processes.
The journal of physical chemistry. A 2007;111(12):2368-75.
2007: Jing Wang; Jiande Gu; Jerzy Leszczynski; Mikolaj Feliks; W Andrzej Sokalski
Oxime-induced reactivation of sarin-inhibited AChE: a theoretical mechanisms study.
The journal of physical chemistry. B 2007;111(9):2404-8.
2007: Roman Zubatyuk; Yulian M Volovenko; Oleg V Shishkin; Leonid Gorb; Jerzy Leszczynski
Aromaticity-controlled tautomerism and resonance-assisted hydrogen bonding in heterocyclic enaminone-iminoenol systems.
The Journal of organic chemistry 2007;72(3):725-35.
2006: Jacek Doskocz; Marek Doskocz; Szczepan Roszak; Jadwiga Soloducho; Jerzy Leszczynski
Theoretical studies of symmetric five-membered heterocycle derivatives of carbazole and fluorene: precursors of conducting polymers.
The journal of physical chemistry. A 2006;110(51):13989-94.
2006: Jaroslaw J Szymczak; Jan Urban; Szczepan Roszak; Jerzy Leszczynski
The nature of variations of ammonia proton affinity in an argon environment.
The journal of physical chemistry. A 2006;110(48):13099-105.
2006: Julia Saloni; Szczepan Roszak; Miroslaw Miller; Jerzy Leszczynski
Theoretical thermodynamics and the nature of interactions of the quasi-binary NaCl-SnCl(2) system.
The journal of physical chemistry. A 2006;110(45):12535-9.
2006: A Michalkova; J Martinez; Oleg A Zhikol; Leonid Gorb; Oleg V Shishkin; D Leszczynska; Jerzy Leszczynski
Theoretical study of adsorption of sarin and soman on tetrahedral edge clay mineral fragments.
The journal of physical chemistry. B 2006;110(42):21175-83.
2006: Jing Wang; Jiande Gu; Jerzy Leszczynski
A model study of interactions between TcAChE peripheral site segment Tyr70Val71 and loop 1 of Fasciculin 2.
Journal of biomolecular structure & dynamics 2006;24(2):139-48.
2006: Paweł Lipkowski; Slawomir J Grabowski; Jerzy Leszczynski
Properties of the halogen-hydride interaction: an ab initio and "atoms in molecules" analysis.
The journal of physical chemistry. A 2006;110(34):10296-302.
2006: Gareth K Forde; Aviane E Forde; Glake Hill; Adrian Ford; Alejandro Nazario; Jerzy Leszczynski
Comprehensive study of the effects of methylation on tautomeric equilibria of nucleic acid bases.
The journal of physical chemistry. B 2006;110(31):15564-71.
2006: Paresh Chandra Ray; P Bonifassi; Jerzy Leszczynski
Effect of conjugation path length on quadratic nonlinear optical properties of monomer and aggregates of zwitterionic merocyanine dyes.
The journal of physical chemistry. A 2006;110(28):8963-9.
2006: Devashis Majumdar; Szczepan Roszak; Jerzy Leszczynski
Probing the acetylcholinesterase inhibition of sarin: a comparative interaction study of the inhibitor and acetylcholine with a model enzyme cavity.
The journal of physical chemistry. B 2006;110(27):13597-607.
2006: Julia Saloni; Szczepan Roszak; Klaus Hilpert; Arkadij Popovic; Miroslaw Miller; Jerzy Leszczynski
Mass spectrometric and quantum chemical studies of the thermodynamics and bonding of neutral and ionized LnCl, LnCl2, and LnCl3 species (Ln = Ce, Lu).
Inorganic chemistry 2006;45(11):4508-17.
2006: Marcin Ziółkowski; Slawomir J Grabowski; Jerzy Leszczynski
Cooperativity in hydrogen-bonded interactions: ab initio and "atoms in molecules" analyses.
The journal of physical chemistry. A 2006;110(20):6514-21.
2006: Karol M Langner; Pawel Kedzierski; W Andrzej Sokalski; Jerzy Leszczynski
Physical nature of ethidium and proflavine interactions with nucleic acid bases in the intercalation plane.
The journal of physical chemistry. B 2006;110(19):9720-7.
2006: Reeshemah N Allen; MK Shukla; Jaroslav V Burda; Jerzy Leszczynski
Theoretical study of interaction of urate with li(+), na(+), k(+), be(2+), mg(2+), and ca(2+) metal cations.
The journal of physical chemistry. A 2006;110(18):6139-44.
2006: Olexandr Isayev; Bakhtiyor Rasulev; Leonid Gorb; Jerzy Leszczynski
Structure-toxicity relationships of nitroaromatic compounds.
Molecular diversity 2006;10(2):233-45.
2006: Jing Wang; Jiande Gu; Jerzy Leszczynski
Phosphonylation mechanisms of sarin and acetylcholinesterase: a model DFT study.
The journal of physical chemistry. B 2006;110(14):7567-73.
2006: Slawomir J Grabowski; W Andrzej Sokalski; Jerzy Leszczynski
The possible covalent nature of N-H...O hydrogen bonds in formamide dimer and related systems: an ab initio study.
The journal of physical chemistry. A 2006;110(14):4772-9.
2006: Slawomir J Grabowski; Alina T Dubis; Marcin Palusiak; Jerzy Leszczynski
Heteronuclear intermolecular resonance-assisted hydrogen bonds. The structure of pyrrole-2-carboxamide (PyCa).
The journal of physical chemistry. B 2006;110(12):5875-82.
2006: Oleg V Shishkin; Gennady V Palamarchuk; Leonid Gorb; Jerzy Leszczynski
Intramolecular hydrogen bonds in canonical 2'-deoxyribonucleotides: an atoms in molecules study.
The journal of physical chemistry. B 2006;110(9):4413-22.
2006: Pawel Wielgus; Robert W Gora; Borys Szefczyk; Szczepan Roszak; Jerzy Leszczynski
On the influence of microsolvation by argon atoms on the electron affinity properties of water dimer.
The Journal of chemical physics 2006;124(9):94304.
2006: Gareth K Forde; Pawel Kedzierski; W Andrzej Sokalski; Aviane E Forde; Glake A Hill; Jerzy Leszczynski
Physical nature of interactions within the active site of cytosine-5-methyltransferase.
The journal of physical chemistry. A 2006;110(6):2308-13.
2005: Pawel Wielgus; Szczepan Roszak; Devashis Majumdar; Jerzy Leszczynski
Thermodynamic properties of germanium/carbon microclusters.
The Journal of chemical physics 2005;123(23):234309.
2005: Yevgeniy Podolyan; Leonid Gorb; Jerzy Leszczynski
Rare tautomer hypothesis supported by theoretical studies: ab initio investigations of prototropic tautomerism in the N-methyl-p base.
The journal of physical chemistry. A 2005;109(45):10445-50.
2005: TC Dinadayalane; G Gayatri; G Narahari Sastry; Jerzy Leszczynski
Competitive Diels-Alder reactions: cyclopentadiene and phospholes with butadiene.
The journal of physical chemistry. A 2005;109(41):9310-23.
2005: M K Shukla; Jerzy Leszczynski
Effect of hydration on the lowest singlet PiPi* excited-state geometry of guanine: a theoretical study.
The journal of physical chemistry. B 2005;109(36):17333-9.
2005: MK Shukla; Jerzy Leszczynski
Excited state proton transfer in guanine in the gas phase and in water solution: a theoretical study.
The journal of physical chemistry. A 2005;109(34):7775-80.
2005: Wawrzyniec Niewodniczański; Wojciech Bartkowiak; Jerzy Leszczynski
Reinvestigation of molecular structure and barrier to internal rotation of pyridinium N-phenolate betaine dye.
Journal of molecular modeling 2005;11(4-5):392-7.
2005: Jaroslav V Burda; Manoj K Shukla; Jerzy Leszczynski
Theoretical model of the aqua-copper [Cu(H2O)5]+ cation interactions with guanine.
Journal of molecular modeling 2005;11(4-5):362-9.
2005: Paresh Chandra Ray; Jerzy Leszczynski
Two-photon absorption and first nonlinear optical properties of ionic octupolar molecules: structure-function relationships and solvent effects.
The journal of physical chemistry. A 2005;109(30):6689-96.
2005: Robert W Gora; Slawomir J Grabowski; Jerzy Leszczynski
Dimers of formic acid, acetic acid, formamide and pyrrole-2-carboxylic acid: an ab initio study.
The journal of physical chemistry. A 2005;109(29):6397-405.
2005: Leonid Gorb; Anna Kaczmarek; Anastasiya Gorb; Andrzej J Sadlej; Jerzy Leszczynski
Thermodynamics and kinetics of intramolecular proton transfer in Guanine. Post Hartree-Fock study.
The journal of physical chemistry. B 2005;109(28):13770-6.
2005: Jing Wang; Jiande Gu; Jerzy Leszczynski
Hydrogen-bonding interactions in the binding of loop 1 of fasciculin 2 to Torpedo californica acetylcholinesterase: a density functional theory study.
The journal of physical chemistry. B 2005;109(28):13761-9.
2005: Jaroslav V Burda; Michal Zeizinger; Jerzy Leszczynski
Hydration process as an activation of trans- and cisplatin complexes in anticancer treatment. DFT and ab initio computational study of thermodynamic and kinetic parameters.
Journal of computational chemistry 2005;26(9):907-14.
2005: Slawomir J Grabowski; W Andrzej Sokalski; Jerzy Leszczynski
How short can the H...H intermolecular contact be? New findings that reveal the covalent nature of extremely strong interactions.
The journal of physical chemistry. A 2005;109(19):4331-41.
2005: Oleg A Zhikol; Oleg V Shishkin; Konstantin Lysenko; Jerzy Leszczynski
Electron density distribution in stacked benzene dimers: a new approach towards the estimation of stacking interaction energies.
The Journal of chemical physics 2005;122(14):144104.
2005: Klaus Hilpert; Szczepan Roszak; Julia Saloni; Miroslaw Miller; P Lipkowski; Jerzy Leszczynski
The dimerization of SnCl2(g): mass spectrometric and theoretical studies.
The journal of physical chemistry. A 2005;109(7):1286-94.
2005: Robert W Gora; W Andrzej Sokalski; Jerzy Leszczynski; Virginia B Pett
The nature of interactions in the ionic crystal of 3-pentenenitrile, 2-nitro-5-oxo, ion(-1), sodium.
The journal of physical chemistry. B 2005;109(5):2027-33.
2005: Josef Seda; Jaroslav V Burda; Jerzy Leszczynski
Study of electronic spectra of free-base porphin and Mg-porphin: comprehensive comparison of variety of ab initio, DFT, and semiempirical methods.
Journal of computational chemistry 2005;26(3):294-303.
2005: Leonid Gorb; Oleg V Shishkin; Jerzy Leszczynski
Charges of phosphate groups. A role in stabilization of 2'-deoxyribonucleotides. A DFT investigation.
Journal of biomolecular structure & dynamics 2005;22(4):441-54.
2005: Jing Wang; Szczepan Roszak; Jiande Gu; Jerzy Leszczynski
Comprehensive global energy minimum modeling of the sarin-serine adduct.
The journal of physical chemistry. B 2005;109(2):1006-14.
2004: Michal F Rode; Szczepan Roszak; Jaroslaw J Szymczak; Joanna Sadlej; Jerzy Leszczynski
The effect of electron detachment on the structure and properties of the chlorine-acetonitrile anionic complex.
The Journal of chemical physics 2004;121(13):6277-81.
2004: Oleg V Shishkin; Leonid Gorb; Oleg A Zhikol; Jerzy Leszczynski
Conformational analysis of canonical 2-deoxyribonucleotides. 2. Purine nucleotides.
Journal of biomolecular structure & dynamics 2004;22(2):227-44.
2004: Leonid Gorb; Yevgeniy Podolyan; Pawel Dziekonski; W Andrzej Sokalski; Jerzy Leszczynski
Double-proton transfer in adenine-thymine and guanine-cytosine base pairs. A post-Hartree-Fock ab initio study.
Journal of the American Chemical Society 2004;126(32):10119-29.
2004: Anna Kaczmarek; Andrzej J Sadlej; Jerzy Leszczynski
Monomer basis-set truncation effects in calculations of interaction energies: A model study.
The Journal of chemical physics 2004;120(17):7837-48.
2004: M K Shukla; Jerzy Leszczynski
TDDFT investigation on nucleic acid bases: comparison with experiments and standard approach.
Journal of computational chemistry 2004;25(5):768-78.
2004: Yinghong Sheng; Szczepan Roszak; Jerzy Leszczynski
Microsolvation of N2H): the nature of interactions in N2H+-(H2)n (n = 1-14) complexes.
The Journal of chemical physics 2004;120(9):4324-32.
2004: Robert W Gora; Wojciech Bartkowiak; Szczepan Roszak; Jerzy Leszczynski
Intermolecular interactions in solution: elucidating the influence of the solvent.
The Journal of chemical physics 2004;120(6):2802-13.
2004: Oleg V Shishkin; Leonid Gorb; Oleg A Zhikol; Jerzy Leszczynski
Conformational analysis of canonical 2-deoxyribonucleotides. 1. Pyrimidine nucleotides.
Journal of biomolecular structure & dynamics 2004;21(4):537-54.
2004: Jaroslav V Burda; Michal Zeizinger; Jerzy Leszczynski
Activation barriers and rate constants for hydration of platinum and palladium square-planar complexes: an ab initio study.
The Journal of chemical physics 2004;120(3):1253-62.
2003: Jaroslav V Burda; Jerzy Leszczynski
How strong can the bend be on a DNA helix from cisplatin? DFT and MP2 quantum chemical calculations of cisplatin-bridged DNA purine bases.
Inorganic chemistry 2003;42(22):7162-72.
2003: Aviane Flood; Curinetha Hubbard; Gareth Forde; Glake Hill; Leonid Gorb; Jerzy Leszczynski
Theoretical Ab initio study of the effects of methylation on the nature of hydrogen bonding in A:T base pair.
Journal of biomolecular structure & dynamics 2003;21(2):297-302.
2003: Mikhail Kozhin; Ilya Yanov; Jerzy Leszczynski
Network visualization system for computational chemistry.
Journal of computational chemistry 2003;24(13):1678-88.
2003: Paul B Tchounwou; Cecilia Newsome; Konsuela Glass; Jose A Centeno; Jerzy Leszczynski; Joseph L Bryant; Joseph Okoh; Ali B Ishaque; Marius Brower
Environmental toxicology and health effects associated with dinitrotoluene exposure.
Reviews on environmental health 2003;18(3):203-29.
2003: Gareth Forde; Leonid Gorb; Oleg Shiskin; Aviane Flood; Curinetha Hubbard; Glake Hill; Jerzy Leszczynski
Molecular structure and properties of protonated and methylated derivatives of cytosine.
Journal of biomolecular structure & dynamics 2003;20(6):819-28.
2003: Gareth Forde; Aviane Flood; Latasha Salter; Glake Hill; Leonid Gorb; Jerzy Leszczynski
Theoretical ab initio study of the effects of methylation on structure and stability of G:C Watson-Crick base pair.
Journal of biomolecular structure & dynamics 2003;20(6):811-7.
2002: Shiming Dong; Peter P Fu; Rujendra N Shirsat; Huey-Min Hwang; Jerzy Leszczynski; Hongtao Yu
UVA light-induced DNA cleavage by isomeric methylbenz[a]anthracenes.
Chemical research in toxicology 2002;15(3):400-7.
2001: J E Sponer; Jerzy Leszczynski; F Glahé; Bernhard Lippert; Jirí Sponer
Protonation of platinated adenine nucleobases. Gas phase vs condensed phase picture.
Inorganic chemistry 2001;40(14):3269-78.
2001: M J Huang; Jerzy Leszczynski
An ab initio theoretical study of the stereoisomers of tetrahydrocannabinols.
Journal of computer-aided molecular design 2001;15(4):323-33.
2001: Leonid Gorb; Yevgeniy Podolyan; Jerzy Leszczynski; Willem Siebrand; Antonio Fernández-Ramos; Zorka Smedarchina
A quantum-dynamics study of the prototropic tautomerism of guanine and its contribution to spontaneous point mutations in Escherichia coli.
Biopolymers 2001;61(1):77-83.
2001: Jirí Sponer; Jerzy Leszczynski; Pavel Hobza
Electronic properties, hydrogen bonding, stacking, and cation binding of DNA and RNA bases.
Biopolymers 2001;61(1):3-31.
2000: Jirí Sponer; J E Sponer; Jerzy Leszczynski
Cation-pi and amino-acceptor interactions between hydrated metal cations and DNA bases. A quantum-chemical view.
Journal of biomolecular structure & dynamics 2000;17(6):1087-96.
2000: Jaroslav V Burda; Jirí Sponer; Jerzy Leszczynski
The interactions of square platinum(II) complexes with guanine and adenine: a quantum-chemical ab initio study of metalated tautomeric forms.
Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry 2000;5(2):178-88.
1999: Jirí Sponer; Michal Sabat; Jaroslav V Burda; Jerzy Leszczynski; Pavel Hobza; Bernhard Lippert
Metal ions in non-complementary DNA base pairs: an ab initio study of Cu(I), Ag(I), and Au(I) complexes with the cytosine-adenine base pair.
Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry 1999;4(5):537-45.
1998: Jirí Sponer; Michal Sabat; Jaroslav V Burda; Anne Doody; Jerzy Leszczynski; Pavel Hobza
Stabilization of the purine.purine.pyrimidine DNA base triplets by divalent metal cations.
Journal of biomolecular structure & dynamics 1998;16(1):139-43.
1998: Divi Venkateswarlu; Jerzy Leszczynski
Tautomeric equilibria in 8-oxopurines: implications for mutagenicity.
Journal of computer-aided molecular design 1998;12(4):373-82.
1997: Jirí Sponer; H A Gabb; Jerzy Leszczynski; Pavel Hobza
Base-base and deoxyribose-base stacking interactions in B-DNA and Z-DNA: a quantum-chemical study.
Biophysical journal 1997;73(1):76-87.
1997: Jirí Sponer; Jaroslav V Burda; P Mejzlík; Jerzy Leszczynski; Pavel Hobza
Hydrogen-bonded trimers of DNA bases and their interaction with metal cations: ab initio quantum-chemical and empirical potential study.
Journal of biomolecular structure & dynamics 1997;14(5):613-28.
1996: Jirí Sponer; Jerzy Leszczynski; Pavel Hobza
Hydrogen bonding and stacking of DNA bases: a review of quantum-chemical ab initio studies.
Journal of biomolecular structure & dynamics 1996;14(1):117-35.
1996: Jirí Sponer; J Florián; Pavel Hobza; Jerzy Leszczynski
Nonplanar DNA base pairs.
Journal of biomolecular structure & dynamics 1996;13(5):827-33.
1996: Jirí Sponer; Jerzy Leszczynski; V Vetterl; Pavel Hobza
Base stacking and hydrogen bonding in protonated cytosine dimer: the role of molecular ion-dipole and induction interactions.
Journal of biomolecular structure & dynamics 1996;13(4):695-706.