Jerzy Leszczynski to Hydrogen Bonding
This is a "connection" page, showing publications Jerzy Leszczynski has written about Hydrogen Bonding.
Connection Strength
4.318
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Zubatyuk RI, Shishkin OV, Gorb L, Leszczynski J. Homonuclear versus heteronuclear resonance-assisted hydrogen bonds: tautomerism, aromaticity, and intramolecular hydrogen bonding in heterocyclic systems with different exocyclic proton donor/acceptor. J Phys Chem A. 2009 Mar 26; 113(12):2943-52.
Score: 0.341
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Wang J, Gu J, Leszczynski J. Hydrogen-bonding interactions in the binding of loop 1 of fasciculin 2 to Torpedo californica acetylcholinesterase: a density functional theory study. J Phys Chem B. 2005 Jul 21; 109(28):13761-9.
Score: 0.264
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Gorb L, Pekh A, Nyporko A, Ilchenko M, Golius A, Zubatiuk T, Zubatyuk R, Dubey I, Hovorun DM, Leszczynski J. Effect of Microenvironment on the Geometrical Structure of d(A)5 d(T)5 and d(G)5 d(C)5 DNA Mini-Helixes and the Dickerson Dodecamer: A Density Functional Theory Study. J Phys Chem B. 2020 10 22; 124(42):9343-9353.
Score: 0.190
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Gorb L, Zubatiuk TA, Zubatyuk R, Hovorun D, Leszczynski J. d(A)3d(T)3 and d(G)3d(C)3 B-DNA mini-helixes: the DFT/M06-2x and DFT/B97-D3 comparison of geometrical and energetic characteristics. J Mol Model. 2017 Sep 26; 23(10):289.
Score: 0.154
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Gu J, Wang J, Leszczynski J. Electron interaction with a DNA duplex: dCpdC:dGpdG. Phys Chem Chem Phys. 2016 05 21; 18(19):13657-65.
Score: 0.139
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Zubatiuk T, Shishkin O, Gorb L, Hovorun D, Leszczynski J. Structural waters in the minor and major grooves of DNA--a major factor governing structural adjustments of the A-T mini-helix. J Phys Chem B. 2015 Jan 15; 119(2):381-91.
Score: 0.127
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Paytakov G, Gorb L, Stepanyugin A, Samiylenko S, Hovorun D, Leszczynski J. Homodimers of cytosine and 1-methylcytosine. A DFT study of geometry, relative stability and H-NMR shifts in gas-phase and selected solvents. J Mol Model. 2014 Mar; 20(3):2115.
Score: 0.120
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Karabulut S, Namli H, Kurtaran R, Yildirim LT, Leszczynski J. Modeling the intermolecular interactions: molecular structure of N-3-hydroxyphenyl-4-methoxybenzamide. J Mol Graph Model. 2014 Mar; 48:1-8.
Score: 0.118
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Zubatiuk TA, Shishkin OV, Gorb L, Hovorun DM, Leszczynski J. B-DNA characteristics are preserved in double stranded d(A)3?d(T)3 and d(G)3?d(C)3 mini-helixes: conclusions from DFT/M06-2X study. Phys Chem Chem Phys. 2013 Nov 07; 15(41):18155-66.
Score: 0.117
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Dinadayalane TC, Paytakov G, Leszczynski J. Computational study on C-H...p interactions of acetylene with benzene, 1,3,5-trifluorobenzene and coronene. J Mol Model. 2013 Jul; 19(7):2855-64.
Score: 0.110
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Wang J, Gu J, Leszczynski J. The electronic spectra and the H-bonding pattern of the sulfur and selenium substituted guanines. J Comput Chem. 2012 Jul 15; 33(19):1587-93.
Score: 0.105
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Scott AM, Petrova T, Odbadrakh K, Nicholson DM, Fuentes-Cabrera M, Lewis JP, Hill FC, Leszczynski J. Molecular simulations of adsorption of RDX and TATP on IRMOF-1(Be). J Mol Model. 2012 Jul; 18(7):3363-78.
Score: 0.104
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Czyznikowska Z, G?ra RW, Zalesny R, Lipkowski P, Jarzembska KN, Dominiak PM, Leszczynski J. Structural variability and the nature of intermolecular interactions in Watson-Crick B-DNA base pairs. J Phys Chem B. 2010 Jul 29; 114(29):9629-44.
Score: 0.094
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Furmanchuk A, Isayev O, Shishkin OV, Gorb L, Leszczynski J. Hydration of nucleic acid bases: a Car-Parrinello molecular dynamics approach. Phys Chem Chem Phys. 2010 Apr 14; 12(14):3363-75.
Score: 0.092
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Kosenkov D, Kholod YA, Gorb L, Shishkin OV, Kuramshina GM, Dovbeshko GI, Leszczynski J. Effect of a pH change on the conformational stability of the modified nucleotide queuosine monophosphate. J Phys Chem A. 2009 Aug 20; 113(33):9386-95.
Score: 0.088
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Kosenkov D, Kholod Y, Gorb L, Shishkin O, Hovorun DM, Mons M, Leszczynski J. Ab initio kinetic simulation of gas-phase experiments: tautomerization of cytosine and guanine. J Phys Chem B. 2009 Apr 30; 113(17):6140-50.
Score: 0.086
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Palamarchuk GV, Shishkin OV, Gorb L, Leszczynski J. Dependence of deformability of geometries and characteristics of intramolecular hydrogen bonds in canonical 2'-deoxyribonucleotides on DNA conformations. J Biomol Struct Dyn. 2009 Apr; 26(5):653-62.
Score: 0.085
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Kobylecka M, Gu J, Rak J, Leszczynski J. Barrier-free proton transfer in the valence anion of 2'-deoxyadenosine-5'-monophosphate. II. A computational study. J Chem Phys. 2008 Jan 28; 128(4):044315.
Score: 0.079
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Kholod Y, Kosenkov D, Okovytyy S, Gorb L, Qasim M, Leszczynski J. CL-20 photodecomposition: ab initio foundations for identification of products. Spectrochim Acta A Mol Biomol Spectrosc. 2008 Nov 01; 71(1):230-7.
Score: 0.078
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Kosenkov D, Gorb L, Shishkin OV, Sponer J, Leszczynski J. Tautomeric equilibrium, stability, and hydrogen bonding in 2'-deoxyguanosine monophosphate complexed with Mg2+. J Phys Chem B. 2008 Jan 10; 112(1):150-7.
Score: 0.078
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Doskocz M, Roszak S, Majumdar D, Doskocz J, Gancarz R, Leszczynski J. Theoretical studies on the mechanism of C-P bond cleavage of a model alpha-aminophosphonate in acidic condition. J Phys Chem A. 2008 Mar 13; 112(10):2077-81.
Score: 0.078
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Langner KM, Sokalski WA, Leszczynski J. Intriguing relations of interaction energy components in stacked nucleic acids. J Chem Phys. 2007 Sep 21; 127(11):111102.
Score: 0.077
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Zubatyuk RI, Volovenko YM, Shishkin OV, Gorb L, Leszczynski J. Aromaticity-controlled tautomerism and resonance-assisted hydrogen bonding in heterocyclic enaminone-iminoenol systems. J Org Chem. 2007 Feb 02; 72(3):725-35.
Score: 0.073
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Gu J, Wang J, Rak J, Leszczynski J. Findings on the electron-attachment-induced abasic site in a DNA double helix. Angew Chem Int Ed Engl. 2007; 46(19):3479-81.
Score: 0.073
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Gu J, Wang J, Leszczynski J. Molecular basis of the recognition process: hydrogen-bonding patterns in the guanine primary recognition site of ribonuclease T1. J Phys Chem B. 2006 Jul 13; 110(27):13590-6.
Score: 0.071
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Zi?lkowski M, Grabowski SJ, Leszczynski J. Cooperativity in hydrogen-bonded interactions: ab initio and "atoms in molecules" analyses. J Phys Chem A. 2006 May 25; 110(20):6514-21.
Score: 0.070
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Wang J, Gu J, Leszczynski J. Phosphonylation mechanisms of sarin and acetylcholinesterase: a model DFT study. J Phys Chem B. 2006 Apr 13; 110(14):7567-73.
Score: 0.069
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Grabowski SJ, Sokalski WA, Dyguda E, Leszczynski J. Quantitative classification of covalent and noncovalent H-bonds. J Phys Chem B. 2006 Apr 06; 110(13):6444-6.
Score: 0.069
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Shishkin OV, Palamarchuk GV, Gorb L, Leszczynski J. Intramolecular hydrogen bonds in canonical 2'-deoxyribonucleotides: an atoms in molecules study. J Phys Chem B. 2006 Mar 09; 110(9):4413-22.
Score: 0.069
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Shukla MK, Leszczynski J. Effect of hydration on the lowest singlet PiPi* excited-state geometry of guanine: a theoretical study. J Phys Chem B. 2005 Sep 15; 109(36):17333-9.
Score: 0.067
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Gorb L, Kaczmarek A, Gorb A, Sadlej AJ, Leszczynski J. Thermodynamics and kinetics of intramolecular proton transfer in Guanine. Post Hartree-Fock study. J Phys Chem B. 2005 Jul 21; 109(28):13770-6.
Score: 0.066
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Burda JV, Shukla MK, Leszczynski J. Theoretical model of the aqua-copper [Cu(H2O)5]+ cation interactions with guanine. J Mol Model. 2005 Sep; 11(4-5):362-9.
Score: 0.065
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Grabowski SJ, Sokalski WA, Leszczynski J. How short can the H...H intermolecular contact be? New findings that reveal the covalent nature of extremely strong interactions. J Phys Chem A. 2005 May 19; 109(19):4331-41.
Score: 0.065
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Lewanowicz A, Olszowski A, Dziekonski P, Leszczynski J. Spectroscopic characteristics of the micro-environmentally induced H-bond transformation in anil-type species: experimental and theoretical study. J Mol Model. 2005 Sep; 11(4-5):398-406.
Score: 0.065
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Gorb L, Shishkin O, Leszczynski J. Charges of phosphate groups. A role in stabilization of 2'-deoxyribonucleotides. A DFT investigation. J Biomol Struct Dyn. 2005 Feb; 22(4):441-54.
Score: 0.064
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Gu J, Wang J, Leszczynski J. H-bonding patterns in the platinated guanine-cytosine base pair and guanine-cytosine-guanine-cytosine base tetrad: an electron density deformation analysis and AIM study. J Am Chem Soc. 2004 Oct 06; 126(39):12651-60.
Score: 0.063
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Shishkin OV, Gorb L, Zhikol OA, Leszczynski J. Conformational analysis of canonical 2-deoxyribonucleotides. 2. Purine nucleotides. J Biomol Struct Dyn. 2004 Oct; 22(2):227-44.
Score: 0.062
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Gorb L, Podolyan Y, Dziekonski P, Sokalski WA, Leszczynski J. Double-proton transfer in adenine-thymine and guanine-cytosine base pairs. A post-Hartree-Fock ab initio study. J Am Chem Soc. 2004 Aug 18; 126(32):10119-29.
Score: 0.062
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Shishkin OV, Gorb L, Zhikol OA, Leszczynski J. Conformational analysis of canonical 2-deoxyribonucleotides. 1. Pyrimidine nucleotides. J Biomol Struct Dyn. 2004 Feb; 21(4):537-54.
Score: 0.060
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Flood A, Hubbard C, Forde G, Hill G, Gorb L, Leszczynski J. Theoretical Ab initio study of the effects of methylation on the nature of hydrogen bonding in A:T base pair. J Biomol Struct Dyn. 2003 Oct; 21(2):297-302.
Score: 0.058
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Emami Khansari M, Mirchi A, Pramanik A, Johnson CR, Leszczynski J, Hossain MA. Remarkable hexafunctional anion receptor with operational urea-based inner cleft and thiourea-based outer cleft: Novel design with high-efficiency for sulfate binding. Sci Rep. 2017 07 20; 7(1):6032.
Score: 0.038
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Sponer J, Leszczynski J, Hobza P. Hydrogen bonding and stacking of DNA bases: a review of quantum-chemical ab initio studies. J Biomol Struct Dyn. 1996 Aug; 14(1):117-35.
Score: 0.035
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Sponer J, Flori?n J, Hobza P, Leszczynski J. Nonplanar DNA base pairs. J Biomol Struct Dyn. 1996 Apr; 13(5):827-33.
Score: 0.035
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Flori?n J, Leszczynski J. Theoretical investigation of the molecular structure of the pi kappa DNA base pair. J Biomol Struct Dyn. 1995 Apr; 12(5):1055-62.
Score: 0.032
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Ahmed L, Rhaman MM, Mendy JS, Wang J, Fronczek FR, Powell DR, Leszczynski J, Hossain MA. Experimental and theoretical studies on halide binding with a p-xylyl-based azamacrocycle. J Phys Chem A. 2015 Jan 15; 119(2):383-94.
Score: 0.032
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Rhaman MM, Ahmed L, Wang J, Powell DR, Leszczynski J, Hossain MA. Encapsulation and selectivity of sulfate with a furan-based hexaazamacrocyclic receptor in water. Org Biomol Chem. 2014 Apr 07; 12(13):2045-8.
Score: 0.030
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Gu J, Wang J, Xie Y, Leszczynski J, Schaefer HF. Structural and electronic property responses to the arsenic/phosphorus exchange in GC-related DNA of the B-form. J Comput Chem. 2012 Mar 30; 33(8):817-21.
Score: 0.026
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Szyperska A, Gajewicz A, Mazurkiewicz K, Leszczynski J, Rak J. Theoretical studies on interactions between low energy electrons and protein-DNA fragments: valence anions of AT-amino acids side chain complexes. Phys Chem Chem Phys. 2011 Nov 21; 13(43):19499-507.
Score: 0.025
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Sponer JE, V?zquez-Mayagoitia A, Sumpter BG, Leszczynski J, Sponer J, Otyepka M, Ban?s P, Fuentes-Cabrera M. Theoretical studies on the intermolecular interactions of potentially primordial base-pair analogues. Chemistry. 2010 Mar 08; 16(10):3057-65.
Score: 0.023
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Szyperska A, Rak J, Leszczynski J, Li X, Ko YJ, Wang H, Bowen KH. Valence anions of 9-methylguanine-1-methylcytosine complexes. Computational and photoelectron spectroscopy studies. J Am Chem Soc. 2009 Feb 25; 131(7):2663-9.
Score: 0.021
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Sponer JE, Leszczynski J, Sychrovsk? V, Sponer J. Sugar edge/sugar edge base pairs in RNA: stabilities and structures from quantum chemical calculations. J Phys Chem B. 2005 Oct 06; 109(39):18680-9.
Score: 0.017
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Sponer JE, Spackova N, Leszczynski J, Sponer J. Principles of RNA base pairing: structures and energies of the trans Watson-Crick/sugar edge base pairs. J Phys Chem B. 2005 Jun 09; 109(22):11399-410.
Score: 0.016
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Sponer JE, Spackov? N, Kulhanek P, Leszczynski J, Sponer J. Non-Watson-Crick base pairing in RNA. quantum chemical analysis of the cis Watson-Crick/sugar edge base pair family. J Phys Chem A. 2005 Mar 17; 109(10):2292-301.
Score: 0.016
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Sponer J, Mokdad A, Sponer JE, Spackov? N, Leszczynski J, Leontis NB. Unique tertiary and neighbor interactions determine conservation patterns of Cis Watson-Crick A/G base-pairs. J Mol Biol. 2003 Jul 25; 330(5):967-78.
Score: 0.014
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Sponer J, Leszczynski J, Hobza P. Electronic properties, hydrogen bonding, stacking, and cation binding of DNA and RNA bases. Biopolymers. 2001-2002; 61(1):3-31.
Score: 0.012
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Sponer J, Berger I, Spackov? N, Leszczynski J, Hobza P. Aromatic Base Stacking in DNA: From ab initio Calculations to Molecular Dynamics Simulations. J Biomol Struct Dyn. 2000; 17 Suppl 1:1-24.
Score: 0.011
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Sponer J, Burda JV, Mejzl?k P, Leszczynski J, Hobza P. Hydrogen-bonded trimers of DNA bases and their interaction with metal cations: ab initio quantum-chemical and empirical potential study. J Biomol Struct Dyn. 1997 Apr; 14(5):613-28.
Score: 0.009
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Sponer J, Leszczynski J, Vetterl V, Hobza P. Base stacking and hydrogen bonding in protonated cytosine dimer: the role of molecular ion-dipole and induction interactions. J Biomol Struct Dyn. 1996 Feb; 13(4):695-706.
Score: 0.009