Search Results - "Bogár, F."

Ion-induced alterations of the local hydration environment elucidate Hofmeister effect in a simple classical model of Trp-cage miniprotein by Násztor, Z., Dér, A., Bogár, F.

“…Protein stability is known to be influenced by the presence of Hofmeister active ions in the solution. In addition to direct ion-protein interactions, this…”
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Use of ab initio methods to classify four existing energy density functionals according to their possible variational validity by Amovilli, C., March, N.H., Bogár, F., Gál, T.

“…Density functional theory is, of course, fundamentally a variational method. Therefore, in this Letter we suggest a classification of available energy density…”
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The effect of breathing vibration on the charge carrier mobility of a guanine–cytosine base pair stack by Beleznay, F.B., Szekeres, Zs, Bogár, F., Ladik, J.

“…Ab initio HF crystal orbital calculations were performed for a guanine–cytosine base pair stack at its equilibrium position and at 0.05 Å dilatation and…”
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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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Functionalization of gold nanoparticles with amino acid, β-amyloid peptides and fragment by Majzik, A., Fülöp, L., Csapó, E., Bogár, F., Martinek, T., Penke, B., Bíró, G., Dékány, I.

“…Gold nanoparticles (Au NPs) were functionalized by cysteine ( Cys), β-amyloid peptides ( Cys 0 Aβ 1-28 , Cys 0 Aβ 1-40 , Aβ 1-42 ) and a pentapeptide fragment…”
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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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Antidepressant drug-drug-drug interactions associated with unintentional traumatic injury: Screening for signals in real-world data by Chen, Cheng, Hennessy, Sean, Brensinger, Colleen M, Bilker, Warren B, Dublin, Sascha, Chung, Sophie P, Horn, John R, Bogar, Kacie F, Leonard, Charles E

“…Antidepressants are associated with traumatic injury and are widely used with other medications. It remains unknown how drug-drug-drug interactions (3DIs)…”
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Determination of binding capacity and adsorption enthalpy between Human Glutamate Receptor (GluR1) peptide fragments and kynurenic acid by surface plasmon resonance experiments. Part 2: Interaction of GluR1270–300 with KYNA by Csapo, E, Bogar, F, Juhasz, A, Sebk, D, Szolomajer, J, Toth, G K, Majlath, Z, Vecsei, L, Dekany, I

“…•A peptide fragment of the AMPA receptor subunit 1 was successfully synthesized.•Formation of self-assembled monomolecular peptide layer on gold film was…”
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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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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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Pauli potential functional for spherical inhomogeneous electron liquids generated by a bare Coulomb field by March, N.H., Nagy, Á., Bogár, F., Bartha, F.

“…Making use of the spatial generalisation of Kato's theorem, the Pauli potential functional is derived for spherical inhomogeneous electron liquids generated by…”
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Density-functional study of the mechanical and electronic properties of narrow carbon nanotubes under axial stress by BOGAR, F, MINTMIRE, J. W, BARTHA, F, MEZÖ, T, VAN ALSENOY, C

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Calculation of correlation-corrected band structures of polymers in the case of quasi-degeneracy by Surján, P.R., Szabados, Á, Bogár, F., Ladik, J.

“…We propose in the case of quasidegeneracy of the valence and conduction bands a damping in the perturbative calculation of the correlation correction of the…”
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The role of water and K + ion in the charge transfer between PO 4 - groups of DNA and the lysine + and arginine + side chains of histone proteins by Bende, A., Bogár, F., Ladik, J.

“…A HF + MP2 computation optimizing the geometry with the help of the ONIOM method was performed for the charge transfer between the negative PO 4 - group of DNA…”
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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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Charge transfer between the PO 4 - groups of DNA and the arginine + and lysine + side chains of proteins by Bende, A., Bogár, F., Ladik, J.

“…A HF + MP2 computation with full geometry optimization was performed for the charge transfer (CT) of the PO 4 - groups in DNA and the arginine or lysine side…”
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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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Density functional crystal orbital study of cyano-substituted poly(para-phenylene-vinylene) and poly(quinoxaline-vinylene) by Bartha, F., Howard, I. A., Geerlings, P., Van Alsenoy, C., Vanderzande, D., Cleij, T. J., Bogár, F.

“…We have calculated the optical and electronic properties of several conjugated organic polymers: poly(p‐phenylene‐vinylene) (PPV) and its derivatives. Cyano…”
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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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