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Results: 1-25/37
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:
Kabelac, M
Hobza, P
Citation: M. Kabelac et P. Hobza, Potential energy and free energy surfaces of all ten canonical and methylated nucleic acid base pairs: Molecular dynamics and quantum chemical ab initio studies, J PHYS CH B, 105(24), 2001, pp. 5804-5817
Authors:
Jurecka, P
Nachtigall, P
Hobza, P
Citation: P. Jurecka et al., RI-MP2 calculations with extended basis sets - a promising tool for study of H-bonded and stacked DNA base pairs, PHYS CHEM P, 3(20), 2001, pp. 4578-4582
Authors:
Hobza, P
Citation: P. Hobza, The H-index unambiguously discriminates between hydrogen bonding and improper blue-shifting hydrogen bonding, PHYS CHEM P, 3(13), 2001, pp. 2555-2556
Authors:
Ryjacek, F
Engkvist, O
Vacek, J
Kratochvil, M
Hobza, P
Citation: F. Ryjacek et al., Hoogsteen and stacked structures of the 9-methyladenine center dot center dot center dot 1-methylthymine pair are populated equally at experimental conditions: Ab initio and molecular dynamics study, J PHYS CH A, 105(7), 2001, pp. 1197-1202
Authors:
Reimann, B
Buchhold, K
Vaupel, S
Brutschy, B
Havlas, Z
Spirko, V
Hobza, P
Citation: B. Reimann et al., Improper, blue-shifting hydrogen bond between fluorobenzene and fluorobenzene, J PHYS CH A, 105(23), 2001, pp. 5560-5566
Authors:
Kabelac, M
Hobza, P
Citation: M. Kabelac et P. Hobza, At nonzero temperatures, stacked structures of methylated nucleic acid base pairs and microhydrated nonmethylated nucleic acid base pairs are favoredover planar hydrogen-bonded structures: A molecular dynamics simulations study, CHEM-EUR J, 7(10), 2001, pp. 2067-2074
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:
Elstner, M
Hobza, P
Frauenheim, T
Suhai, S
Kaxiras, E
Citation: M. Elstner et al., Hydrogen bonding and stacking interactions of nucleic acid base pairs: A density-functional-theory based treatment, J CHEM PHYS, 114(12), 2001, pp. 5149-5155
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:
Kabelac, M
Ryjacek, F
Hobza, P
Citation: M. Kabelac et al., Already two water molecules change planar H-bonded structures of the adenine center dot center dot center dot thymine base pair to the stacked ones: a molecular dynamics simulations study, PHYS CHEM P, 2(21), 2000, pp. 4906-4909
Authors:
Kratochvil, M
Engkvist, O
Vacek, J
Jungwirth, P
Hobza, P
Citation: M. Kratochvil et al., Methylated uracil dimers: potential energy and free energy surfaces, PHYS CHEM P, 2(10), 2000, pp. 2419-2424
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:
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:
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:
Bludsky, O
Chocholousova, J
Vacek, J
Huisken, F
Hobza, P
Citation: O. Bludsky et al., Anharmonic treatment of the lowest-energy conformers of glycine: A theoretical study, J CHEM PHYS, 113(11), 2000, pp. 4629-4635
Authors:
Shishkin, OV
Gorb, L
Hobza, P
Leszczynski, J
Citation: Ov. Shishkin et al., Structural nonrigidity of nucleic acid bases. Post-Hartree-Fock ab initio study, INT J QUANT, 80(4-5), 2000, pp. 1116-1124
Authors:
Brutschy, B
Hobza, P
Citation: B. Brutschy et P. Hobza, van der Waals molecules III: Introduction, CHEM REV, 100(11), 2000, pp. 3861-3862
Authors:
Hobza, P
Havlas, Z
Citation: P. Hobza et Z. Havlas, Blue-shifting hydrogen bonds, CHEM REV, 100(11), 2000, pp. 4253-4264
Authors:
Muller-Dethlefs, K
Hobza, P
Citation: K. Muller-dethlefs et P. Hobza, Noncovalent interactions: A challenge for experiment and theory, CHEM REV, 100(1), 2000, pp. 143-167
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:
Sponer, J
Sabat, M
Burda, JV
Leszczynski, J
Hobza, P
Citation: J. Sponer et al., Interaction of the adenine-thymine Watson-Crick and adenine-adenine reverse-Hoogsteen DNA base pairs with hydrated group IIa (Mg2+, Ca2+, Sr2+, Ba2+)and IIb (Zn2+, Cd2+, Hg2+) metal cations: Absence of the base pair stabilization by metal-induced polarization effects, J PHYS CH B, 103(13), 1999, pp. 2528-2534
Authors:
Hobza, P
Bludsky, O
Suhai, S
Citation: P. Hobza et al., Reliable theoretical treatment of molecular clusters: Counterpoise-corrected potential energy surface and anharmonic vibrational frequencies of the water dimer, PCCP PHYS C, 1(13), 1999, pp. 3073-3078