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Results: 1-25/35
Authors:
Sponer, JE
Glahe, F
Leszczynski, J
Lippert, B
Sponer, J
Citation: Je. Sponer et al., How nucleobases rotate when bonded to a metal ion: Detailed view from an ab initio quantum chemical study of a cytosine complex of trans-a(2)Pt(II), J PHYS CH B, 105(48), 2001, pp. 12171-12179
Authors:
Munoz, J
Sponer, J
Hobza, P
Orozco, M
Luque, FJ
Citation: J. Munoz et al., Interactions of hydrated Mg2+ cation with bases, base pairs, and nucleotides. Electron topology, natural bond orbital, electrostatic, and vibrationalstudy, J PHYS CH B, 105(25), 2001, pp. 6051-6060
Authors:
Burda, JV
Sponer, J
Leszczynski, J
Citation: Jv. Burda et al., The influence of square planar platinum complexes on DNA base pairing. An ab initio DFT study, PHYS CHEM P, 3(19), 2001, pp. 4404-4411
Authors:
Zeizinger, N
Burda, JV
Sponer, J
Kapsa, V
Leszczynski, J
Citation: N. Zeizinger et al., A systematic ab initio study of the hydration of selected palladium square-planar complexes. A comparison with platinum analogues, J PHYS CH A, 105(34), 2001, pp. 8086-8092
Authors:
Dornberger, U
Spackova, N
Walter, A
Gollmick, FA
Sponer, J
Fritzsche, H
Citation: U. Dornberger et al., Solution structure of the dodecamer d-(CATGGGCC-CATG)(2) is B-DNA. Experimental and molecular dynamics study, J BIO STRUC, 19(1), 2001, pp. 159-174
Authors:
Sponer, J
Leszczynski, J
Hobza, P
Citation: J. Sponer et al., Hydrogen bonding, stacking and cation binding of DNA bases, J MOL ST-TH, 573, 2001, pp. 43-53
Authors:
Sponer, JE
Sponer, J
Cejka, J
Citation: Je. Sponer et al., Ab initio quantum chemical study on the zeolite catalyzed transformations of para-xylene, J MOL ST-TH, 540, 2001, pp. 145-152
Authors:
Csaszar, K
Spackova, N
Stefl, R
Sponer, J
Leontis, NB
Citation: K. Csaszar et al., Molecular dynamics of the frame-shifting pseudoknot from beet western yellows virus: The role of non- Watson-Crick base-pairing, ordered hydration, cation binding and base mutations on stability and unfolding, J MOL BIOL, 313(5), 2001, pp. 1073-1091
Authors:
Sponer, JE
Leszczynski, J
Glahe, F
Lippert, B
Sponer, J
Citation: Je. Sponer et al., Protonation of platinated adenine nucleobases. Gas phase vs condensed phase picture, INORG CHEM, 40(14), 2001, pp. 3269-3278
Authors:
Stefl, R
Spackova, N
Berger, I
Koca, J
Sponer, J
Citation: R. Stefl et al., Molecular dynamics of DNA quadruplex molecules containing inosine, 6-thioguanine and 6-thiopurine, BIOPHYS J, 80(1), 2001, pp. 455-468
Authors:
Spackova, N
Berger, I
Sponer, J
Citation: N. Spackova et al., Structural dynamics and cation interactions of DNA quadruplex molecules containing mixed guanine/cytosine quartets revealed by large-scale MD simulations, J AM CHEM S, 123(14), 2001, pp. 3295-3307
Authors:
Sponer, J
Sabat, M
Gorb, L
Leszczynski, J
Lippert, B
Hobza, P
Citation: J. Sponer et al., The effect of metal binding to the N7 site of purine nucleotides on their structure, energy, and involvement in base pairing, J PHYS CH B, 104(31), 2000, pp. 7535-7544
Authors:
Hobza, P
Sponer, J
Cubero, E
Orozco, M
Luque, FJ
Citation: P. Hobza et al., C-H center dot center dot center dot O contacts in the adenine center dot center dot center dot uracil Watson-Crick and uracil center dot center dot center dot uracil nucleic acid base pairs: Nonempirical ab initio study with inclusion of electron correlation effects, J PHYS CH B, 104(26), 2000, pp. 6286-6292
Authors:
Sponer, J
Cejka, J
Dedecek, J
Wichterlova, B
Citation: J. Sponer et al., Coordination and properties of cobalt in the molecular sieves CoAPO-5 and-11, MICROP M M, 37(1-2), 2000, pp. 117-127
Authors:
Sponer, J
Hobza, P
Citation: J. Sponer et P. Hobza, Interaction energies of hydrogen-bonded formamide dimer, formamidine dimer, and selected DNA base pairs obtained with large basis sets of atomic orbitals, J PHYS CH A, 104(19), 2000, pp. 4592-4597
Authors:
Burda, JV
Sponer, J
Leszczynski, J
Citation: Jv. Burda et al., The interactions of square platinum(II) complexes with guanine and adenine: A quantum-chemical ab initio study of metalated tautomeric forms, J BIOL I CH, 5(2), 2000, pp. 178-188
Authors:
Sponer, J
Berger, I
Spackova, N
Leszczynski, J
Hobza, P
Citation: J. Sponer et al., Aromatic base stacking in DNA: From ab initio calculations to molecular dynamics simulations, J BIO STRUC, 2000, pp. 383-407
Authors:
Kabelac, M
Kratochvil, M
Sponer, J
Hobza, P
Citation: M. Kabelac et al., Structure, energetics, vibrational frequencies and charge transfer of basepairs, nucleoside pairs, nucleotide pairs and B-DNA pairs of trinucleotides: ab initio HF/MINI-1 and empirical force field study, J BIO STRUC, 17(6), 2000, pp. 1077-1086
Authors:
Sponer, J
Sponer, JE
Leszczynski, J
Citation: J. Sponer et al., Cation-pi and amino-acceptor interactions between hydrated metal cations and DNA bases. A quantum-chemical view., J BIO STRUC, 17(6), 2000, pp. 1087-1096
Authors:
Sponer, J
Florian, J
Ng, HL
Sponer, JE
Spackova, N
Citation: J. Sponer et al., Local conformational variations observed in B-DNA crystals do not improve base stacking: computational analysis of base stacking in a d(CATGGGCCCATG)(2) B <-> A intermediate crystal structure, NUCL ACID R, 28(24), 2000, pp. 4893-4902
Authors:
Lankas, F
Sponer, J
Hobza, P
Langowski, J
Citation: F. Lankas et al., Sequence-dependent elastic properties of DNA, J MOL BIOL, 299(3), 2000, pp. 695-709
Authors:
Burda, JV
Zeizinger, M
Sponer, J
Leszczynski, J
Citation: Jv. Burda et al., Hydration of cis- and trans-platin: A pseudopotential treatment in the frame of a G3-type theory for platinum complexes, J CHEM PHYS, 113(6), 2000, pp. 2224-2232
Authors:
Spackova, N
Berger, I
Sponer, J
Citation: N. Spackova et al., Nanosecond molecular dynamics of zipper-like DNA duplex structures containing sheared G center dot A mismatch pairs, J AM CHEM S, 122(31), 2000, pp. 7564-7572
Authors:
Kratochvil, M
Sponer, J
Hobza, P
Citation: M. Kratochvil et al., Global minimum of the adenine center dot center dot center dot thymine base pair corresponds neither to Watson-Crick nor to Hoogsteen structures. Molecular dynamic/quenching/AMBER and ab initio beyond Hartree-Fock studies, J AM CHEM S, 122(14), 2000, pp. 3495-3499
Authors:
Gresh, N
Sponer, J
Citation: N. Gresh et J. Sponer, Complexes of pentahydrated Zn2+ with guanine, adenine, and the guanine-cytosine and adenine-thymine base pairs. Structures and energies characterizedby polarizable molecular mechanics and ab initio calculations, J PHYS CH B, 103(51), 1999, pp. 11415-11427