Search Results - "Ladik, J"

Comment on "electronic states of mixed base pairs systems of DNA and the effect of base composition and sequences on the band structures using screw axis translational symmetry" by Ladik, János J.

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Quantum molecular biological investigation of the onset of cancer by Ladik, János J., Bende, Attila

“…Accurate stereostructure of DNA in the nucleosomes has been established recently with the aid of more precise crystal structure investigations. Using this…”
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Calculation of the band structure of polyguanilic acid in the presence of water and Na+ ions by Ladik, J, Bende, A, Bogar, F

“…Using the Hartree-Fock crystal orbital method with a combined symmetry (helix) operation, the band structure of polyguanilic acid was calculated in the…”
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B3LYP, BLYP and PBE DFT band structures of the nucleotide base stacks by Szekeres, Zs, Bogár, F., Ladik, J.

“…DFT crystal orbital (band structure) calculations have been performed for the nucleotide base stacks of cytosine, thymine, adenine, and guanine arranged in DNA…”
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Correlation corrected energy bands of nucleotide base stacks by Bogár, F., Ladik, J.

“…The band structures of four nucleotide base stacks (adenine (A), cytosine (C), thymine (T) and guanine (G)) are presented using ab initio quantum chemical…”
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Density functional study of infinite polyserine chains by Bogár, F, Szekeres, Zs, Bartha, F, Penke, B, Ladik, J

“…Two different helical conformations (alpha and 3-10 helices) of polyserine are studied using density functional theory. The infinite system characterized by…”
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Correlation corrected band structures of homopolypeptides v. B3LYP band structures of 19 homopolypeptides by Bogar, F., Ladik, J.

“…Ab initio B3LYP crystal orbital (CO) calculations have been performed on the 19 homopolypeptides (PolyGly, PolyAla, PolySer, PolyThre, PolyLeu, PolyiLeu,…”
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A study on chirality in biomolecules: the effect of the exchange of L: amino acids to D: ones in Sso7d ribonuclease by Ladik, János J, Szekeres, Zsolt

“…In this work, the conformational behavior of ribonuclease Sso7d is studied as a function of chirality of its constituting amino acids. Both optimized…”
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Dynamic (hyper)polarizability calculations for polymers with linear and cyclic π-conjugated elementary cells by Otto, P., Piris, M., Martinez, A., Ladik, J.

“…Static and dynamic (hyper)polarizabilities for polymers built up from HCCR with RH, OH, F have been calculated with the perturbed coupled Hartree–Fock…”
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Comparison of HF, HF + MP2, LDA, BLYP, and B3LYP band structures of the homopolypeptides by Ladik, J., Bogar, F., Penke, B.

“…Ab initio HF, HF + MP2, LDA DFT, BLYP DFT, and B3LYP DFT calculations are compared in the case of 19 homopolypeptides in their β pleated sheet conformation…”
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The a.c. conductivity of aperiodic DNA revisited by Ladik, J., Ye, Y.-J., Shen, L.

“…Recent measurements of the frequency-dependent a.c. conductivity of aperiodic DNA double helices have provided results which are in good agreement with our…”
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The temperature-dependence of the hopping conductivity of DNA by Shen, L., Ye, Y.-J., Ladik, J.

“…Using the matrix block negative factor counting and inverse iteration methods, the electronic density of states (DOS) and wave functions belonging to the…”
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Geometry optimization of the cytosine molecules in a cytosine stack using the B3LYP crystal orbital method by Szekeres, Zs, Bogár, F., Bartha, F., Ladik, J.

“…The B3LYP DFT crystal orbital method was applied (with helical periodicity) to calculate the total energy per unit cell of a cytosine (C) molecule in a C…”
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Effect of static electric field on the HF band structure of a guanine stack by Martinez, A., Bogar, F., Otto, P., Ladik, J.

“…Putting dipoles in different arrangements in the planes of the guanine molecules in a stack in DNA B conformation, in a model calculation the effect of the…”
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Coupled-perturbed Hartree-Fock theory for quasi-one-dimensional periodic systems: Calculation of static and dynamic nonlinear optical properties of model systems by Martinez, A., Otto, P., Ladik, J.

“…An alternative method to solve the coupled‐perturbed Hartree–Fock (CPHF) equations for infinite quasi–one‐dimensional systems is presented. The new procedure…”
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Theoretical considerations on oncogene activation by chemical carcinogens and antioncogene inactivation by ionizing radiations: possibilities of hindrance of the initiation of cancer in the cell by Ladik, Janos J.

“…Simple statistical considerations show that chemical carcinogens bound to DNA exert most of their effects through long‐range mechanisms that can deblock an…”
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Calculation of hopping conductivity in aperiodic nucleotide base stacks by Ye, Y.-J., Chen, R.-S., Martinez, A., Otto, P., Ladik, J.

“…The electronic density of states (DOS) of aperiodic nucleotide base and base pair stacks were calculated previously by the negative factor counting (NFC)…”
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Hopping conductivity in nucleotide base stacks by Ladik, J., Ye, Y.-J.

“…The frequency‐dependent complex hopping conductivities of single nucleotide base stacks and base pair stacks were calculated on the following basis: (1) The…”
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LDA calculations of the Young's moduli of polyethylene and six polyfluoroethylenes by Zhang, M.-L., Miao, M.S., Peeters, A., Van Alsenoy, C., Ladik, J.J., Van Doren, V.E.

“…The Young's moduli of the linear chain polymers, polyethylene and six polyfluoroethylenes, constrained to the planar conformation, are calculated by means of…”
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Reply to comment on “Relativistic all-electron Hartree–Fock–Dirac calculation of a quasi one-dimensional chain of selenium atoms” by Hu, A., Otto, P., Ladik, J.

“…We have calculated the energy band structure of a linear model chain of selenium atoms on the basis of the ab initio four-component Hartree–Fock–Dirac…”
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