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  • I. Csizmadia
2020

Water enhanced mechanism for CO2 – Methanol conversion

Hadjadj, R., Csizmadia, I. G., Mizsey, P., Jensen, S. K., Viskolcz, B. & Fiser, B., May 2020, In : Chemical Physics Letters. 746, 137298.

Research output: Contribution to journalArticle

2019

Formation mechanism of benzo(a)pyrene: One of the most carcinogenic polycyclic aromatic hydrocarbons (PAH)

Reizer, E., Csizmadia, I. G., Palotás, Á. B., Viskolcz, B. & Fiser, B., Jan 1 2019, In : Molecules. 24, 6, 1040.

Research output: Contribution to journalArticle

Open Access
2 Citations (Scopus)

Oxidatively-mediated in silico epimerization of a highly amyloidogenic segment in the human calcitonin hormone (hCT 15-19 )

Hamid, A. K. M., Salvatore, J. C., Wang, K., Murahari, P., Guljas, A., Rágyanszki, A., Owen, M., Jójárt, B., Szőri, M., Csizmadia, I. G., Viskolcz, B. & Fiser, B., Jun 2019, In : Computational Biology and Chemistry. 80, p. 259-269 11 p.

Research output: Contribution to journalArticle

Structure-activity relationship of dicoumarol derivatives as anti- staphylococcus aureus (Staph infection) agents

Rasheed, N., Galant, N. J. & Csizmadia, I., Jan 1 2019, In : Anti-Infective Agents. 17, 2, p. 93-98 6 p.

Research output: Contribution to journalArticle

Open Access
2018

Amide activation in ground and excited states

Kovács, E., Rózsa, B., Csomos, A., Csizmadia, I. G. & Mucsi, Z., Nov 2 2018, In : Molecules. 23, 11, 2859.

Research output: Contribution to journalArticle

6 Citations (Scopus)

An improved two-rotor function for conformational potential energy surfaces of 20 amino acid diamides

Villar, J. J. S., Valdez, A. R. L., Setiadi, D. H., Csizmadia, I. G., Viskolcz, B. & Rágyanszki, A., 2018, In : Canadian Journal of Chemistry. 96, 1, p. 58-71 14 p.

Research output: Contribution to journalArticle

1 Citation (Scopus)

A prelude to building mathematical models for polypeptide folding: Analysis on the conformational potential energy hypersurface cross-sections of N -acetyl-glycyl-glycine- N ′-methylamide

Villar, J. J. S., Negm, L., Rágyanszki, A., Setiadi, D. H., Valdez, A. R. L., Viskolcz, B. & Csizmadia, I., Jan 1 2018, In : Canadian Journal of Chemistry. 96, 10, p. 912-921 10 p.

Research output: Contribution to journalArticle

Formation of acetamide in interstellar medium

Foo, L., Surányi, A., Guljas, A., Szőri, M., Villar, J. J., Viskolcz, B., Csizmadia, I., Rágyanszki, A. & Fiser, B., Nov 1 2018, In : Molecular Astrophysics. 13, p. 1-5 5 p.

Research output: Contribution to journalArticle

1 Citation (Scopus)

High efficiency two-photon uncaging coupled by the correction of spontaneous hydrolysis

Pálfi, D., Chiovini, B., Szalay, G., Kaszás, A., Turi, G. F., Katona, G., Ábrányi-Balogh, P., Szori, M., Potor, A., Frigyesi, O., Lukácsné Haveland, C., Szadai, Z., Madarász, M., Vasanits-Zsigrai, A., Molnár-Perl, I., Viskolcz, B., Csizmadia, I. G., Mucsi, Z. & Rózsa, B., Jan 1 2018, In : Organic and Biomolecular Chemistry. 16, 11, p. 1958-1970 13 p.

Research output: Contribution to journalArticle

4 Citations (Scopus)

Industrial application of molecular computations on the dimerization of methylene diphenyl diisocyanate

Boros, R. Z., Rágyanszki, A., Csizmadia, I., Fiser, B., Guljas, A., Farkas, L. & Viskolcz, B., Mar 7 2018, (Accepted/In press) In : Reaction Kinetics, Mechanisms and Catalysis. p. 1-14 14 p.

Research output: Contribution to journalArticle

1 Citation (Scopus)

Reactivity of Ala-Gly dipeptide with Β-turn secondary structure

Yu, C. P., Gerlei, K. Z., Rágyanszki, A., Jensen, S. J. K., Viskolcz, B. & Csizmadia, I., Jan 16 2018, In : Chemical Physics Letters. 692, p. 402-406 5 p.

Research output: Contribution to journalArticle

1 Citation (Scopus)
2017

Dimension reduction in conformational analysis: A two-rotor mathematical model of amino acid diamide conformational potential energy surface

Villar, J. J. S., Valdez, A. R. L., Setiadi, D. H., Fiser, B., Viskolcz, B., Csizmadia, I. & Rágyanszki, A., Jan 1 2017, In : Canadian Journal of Chemistry. 95, 8, p. 830-836 7 p.

Research output: Contribution to journalArticle

2 Citations (Scopus)

How weak an acid can be? Variations of H-bond and/or van der Waals Interaction of Weak Acids

Szaniszló, S., Csizmadia, I. G. & Perczel, A., Apr 1 2017, In : Structural Chemistry. 28, 2, p. 371-378 8 p.

Research output: Contribution to journalArticle

1 Citation (Scopus)

Protein stability and unfolding following glycine radical formation

Owen, M. C., Csizmadia, I. G., Viskolcz, B. & Strodel, B., Apr 19 2017, In : Molecules. 22, 4, 655.

Research output: Contribution to journalArticle

2 Citations (Scopus)
2016

Radical Formation Initiates Solvent-Dependent Unfolding and β-sheet Formation in a Model Helical Peptide

Owen, M. C., Strodel, B., Csizmadia, I. & Viskolcz, B., Jun 9 2016, In : Journal of Physical Chemistry B. 120, 22, p. 4878-4889 12 p.

Research output: Contribution to journalArticle

3 Citations (Scopus)

Reply to comment on "radicalicity: A scale to compare reactivities of radicals"

Fiser, B., Mucsi, Z., Gómez-Bengoa, E., Viskolcz, B., Knak Jensen, S. J. & Csizmadia, I., Jun 16 2016, In : Chemical Physics Letters. 654, 1 p.

Research output: Contribution to journalComment/debate

2015

Big data reduction by fitting mathematical functions: A search for appropriate functions to fit Ramachandran surfaces

Rágyanszki, A., Gerlei, K. Z., Surányi, A., Kelemen, A., Knak Jensen, S. J., Csizmadia, I. G. & Viskolcz, B., Apr 1 2015, In : Chemical Physics Letters. 625, p. 91-97 7 p., 32824.

Research output: Contribution to journalArticle

3 Citations (Scopus)

Conformation change of opiorphin derivates. A theoretical study of the radical initiated epimerization of opiorphin

Szórád, J. J., Faragó, E. P., Rágyanszki, A., Cimino, F. A., Fiser, B., Owen, M. C., Jójárt, B., Morgado, C. A., Szori, M., Jensen, S. J. K., Csizmadia, I. G. & Viskolcz, B., Jul 17 2015, In : Chemical Physics Letters. 626, p. 29-38 10 p.

Research output: Contribution to journalArticle

1 Citation (Scopus)

Glutathione as a prebiotic answer to α-peptide based life

Fiser, B., Jójárt, B., Szóri, M., Lendvay, G., Csizmadia, I. G. & Viskolcz, B., Mar 12 2015, In : Journal of Physical Chemistry B. 119, 10, p. 3940-3947 8 p.

Research output: Contribution to journalArticle

6 Citations (Scopus)

Radicalicity: A scale to compare reactivities of radicals

Fiser, B., Mucsi, Z., Gómez-Bengoa, E., Viskolcz, B., Jensen, S. J. K. & Csizmadia, I. G., Jan 2 2015, In : Chemical Physics Letters. 618, p. 99-101 3 p.

Research output: Contribution to journalArticle

1 Citation (Scopus)
2014

A theoretical study of the stability of disulfide bridges in various β-sheet structures of protein segment models

Galant, N. J., Song, H. C., Jákli, I., Viskolcz, B., Csizmadia, I. G., Knak Jensen, S. J. & Perczel, A., Feb 11 2014, In : Chemical Physics Letters. 593, p. 48-54 7 p.

Research output: Contribution to journalArticle

4 Citations (Scopus)

Fourier type potential energy function for conformational change of selected organic functional groups

Rágyanszki, A., Surányi, A., Csizmadia, I. G., Kelemen, A., Knak Jensen, S. J., Uysal, S. Y. & Viskolcz, B., Apr 18 2014, In : Chemical Physics Letters. 599, p. 169-174 6 p.

Research output: Contribution to journalArticle

4 Citations (Scopus)

Heteroatom effect on potential energy topology. A novel reaction mechanism of stereospecific Staudinger synthesis

Ábrányi-Balogh, P., Mucsi, Z., Csizmadia, I. G., Dancsó, A., Keglevich, G. & Milen, M., Dec 23 2014, In : Tetrahedron. 70, 51, p. 9682-9694 13 p.

Research output: Contribution to journalArticle

3 Citations (Scopus)

Impairment of a model peptide by oxidative stress: Thermodynamic stabilities of asparagine diamide Cα-radical foldamers

Gerlei, K. Z., Élo, L., Fiser, B., Owen, M. C., Jákli, I., Knak Jensen, S. J., Csizmadia, I. G., Perczel, A. & Viskolcz, B., Feb 11 2014, In : Chemical Physics Letters. 593, p. 104-108 5 p.

Research output: Contribution to journalArticle

2 Citations (Scopus)

Molecular ageing: Free radical initiated epimerization of thymopentin - A case study

Sheykhkarimli, D., Choo, K. L., Owen, M., Fiser, B., Jójárt, B., Csizmadia, I. G. & Viskolcz, B., May 28 2014, In : Journal of Chemical Physics. 140, 20, 205102.

Research output: Contribution to journalArticle

2 Citations (Scopus)

Quantum chemical calculations on small protein models

Jákli, I., Perczel, A., Viskolcz, B. & Csizmadia, I. G., Jul 1 2014, Protein Modelling. Springer International Publishing, Vol. 9783319099767. p. 5-50 46 p.

Research output: Chapter in Book/Report/Conference proceedingChapter

1 Citation (Scopus)

The effect of oxidative stress on the bursopentin peptide structure: A theoretical study

Lam, A. T., Faragó, E. P., Owen, M. C., Fiser, B., Jójárt, B., Jensen, S. J. K., Csizmadia, I. G. & Viskolcz, B., May 28 2014, In : Physical Chemistry Chemical Physics. 16, 20, p. 9602-9609 8 p.

Research output: Contribution to journalArticle

3 Citations (Scopus)
2013

Atropisomerism of the Asn α radicals revealed by ramachandran surface topology

Gerlei, K. Z., Jákli, I., Szori, M., Jensen, S. J. K., Viskolcz, B., Csizmadia, I. G. & Perczel, A., Oct 17 2013, In : Journal of Physical Chemistry B. 117, 41, p. 12402-12409 8 p.

Research output: Contribution to journalArticle

6 Citations (Scopus)

Controlled antioxidative steps of the cell. the concept of chalcogenicity

Fiser, B., Mucsi, Z., Viskolcz, B., Knak Jensen, S. J. & Csizmadia, I. G., Dec 18 2013, In : Chemical Physics Letters. 590, p. 83-86 4 p.

Research output: Contribution to journalArticle

1 Citation (Scopus)

Glutathione - Hydroxyl Radical Interaction: A Theoretical Study on Radical Recognition Process

Fiser, B., Jójárt, B., Csizmadia, I. G. & Viskolcz, B., Sep 9 2013, In : PloS one. 8, 9, e73652.

Research output: Contribution to journalArticle

13 Citations (Scopus)

Helix compactness and stability: Electron structure calculations of conformer dependent thermodynamic functions

Jákli, I., Csizmadia, I. G., Fejer, S. N., Farkas, Ö., Viskolcz, B., Knak Jensen, S. J. & Perczel, A., Mar 20 2013, In : Chemical Physics Letters. 563, p. 80-87 8 p.

Research output: Contribution to journalArticle

2 Citations (Scopus)

Penicillin's catalytic mechanism revealed by inelastic neutrons and quantum chemical theory

Mucsi, Z., Chass, G. A., Ábrányi-Balogh, P., Jójárt, B., Fang, D. C., Ramirez-Cuesta, A. J., Viskolcz, B. & Csizmadia, I. G., Dec 21 2013, In : Physical Chemistry Chemical Physics. 15, 47, p. 20447-20455 9 p.

Research output: Contribution to journalArticle

9 Citations (Scopus)
2012

Application of the systems chemistry approach on the ammonolysis of 1-ethoxycarbonyl- and 1-phenoxycarbonyl-3-(2-thienyl)oxindoles. A method to predict reactivity

Mucsi, Z., Porcs-Makkay, M., Simig, G., Csizmadia, I. G. & Volk, B., Sep 7 2012, In : Journal of Organic Chemistry. 77, 17, p. 7282-7290 9 p.

Research output: Contribution to journalArticle

6 Citations (Scopus)

Conformational and thermodynamic analysis of the COXIB scaffold using quantum chemical calculations

Owen, M. C., Szöri, M., Jojárt, B., Viskolcz, B. & Csizmadia, I. G., Feb 5 2012, In : International Journal of Quantum Chemistry. 112, 3, p. 922-936 15 p.

Research output: Contribution to journalArticle

Conformation-dependent oH/H2O2 hydrogen abstraction reaction cycles of Gly and Ala residues: A comparative theoretical study

Owen, M. C., Szóri, M., Csizmadia, I. G. & Viskolcz, B., Jan 26 2012, In : Journal of Physical Chemistry B. 116, 3, p. 1143-1154 12 p.

Research output: Contribution to journalArticle

26 Citations (Scopus)

Disulfidicity: A scale to characterize the disulfide bond strength via the hydrogenation thermodynamics

Galant, N. J., Lee, D. R., Fiser, B., Wang, H., Dawson, S. S. H., Ding, V. Z. Y., Setiadi, D. H., Mucsi, Z., Viskolcz, B., Knak Jensen, S. J. & Csizmadia, I. G., Jun 29 2012, In : Chemical Physics Letters. 539-540, p. 11-14 4 p.

Research output: Contribution to journalArticle

4 Citations (Scopus)

Exploiting diverse stereochemistry of b-amino acids: Toward a rational design of sheet-forming b-peptide systems

Pohl, G., Beke-Somfai, T., Csizmadia, I. G. & Perczel, A., Aug 1 2012, In : Amino Acids. 43, 2, p. 735-749 15 p.

Research output: Contribution to journalArticle

4 Citations (Scopus)

Qualitative assessment of microstructure and Hertzian indentation failure in biocompatible glass ionomer cements

Tian, K. V., Nagy, P. M., Chass, G. A., Fejerdy, P., Nicholson, J. W., Csizmadia, I. G. & Dobó-Nagy, C., Mar 1 2012, In : Journal of Materials Science: Materials in Medicine. 23, 3, p. 677-685 9 p.

Research output: Contribution to journalArticle

7 Citations (Scopus)

The effect of newly developed OPLS-AA alanyl radical parameters on peptide secondary structure

Owen, M. C., Tóth, L., Jojárt, B., Komáromi, I., Csizmadia, I. G. & Viskolcz, B., Aug 14 2012, In : Journal of chemical theory and computation. 8, 8, p. 2569-2580 12 p.

Research output: Contribution to journalArticle

4 Citations (Scopus)

The role of entropy in initializing the aggregation of peptides: A first principle study on oligopeptide oligomerization

Pohl, G., Jákli, I., Csizmadia, I. G., Papp, D., Matías, G. F. & Perczel, A., Jan 28 2012, In : Physical Chemistry Chemical Physics. 14, 4, p. 1507-1516 10 p.

Research output: Contribution to journalArticle

5 Citations (Scopus)
7 Citations (Scopus)
2011

A computational study of glutathione and its fragments: N-acetylcisteinylglycine and γ-glutamylmethylamide

Ding, V. Z. Y., Dawson, S. S. H., Lau, L. W. Y., Lee, D. R., Galant, N. J., Setiadi, D. H., Jójárt, B., Szöri, M., Mucsi, Z., Viskolcz, B., Knak Jensen, S. J. & Csizmadia, I. G., Apr 29 2011, In : Chemical Physics Letters. 507, 1-3, p. 168-173 6 p.

Research output: Contribution to journalArticle

9 Citations (Scopus)

Antioxidant potential of glutathione: A theoretical study

Fiser, B., Szóri, M., Jójárt, B., Izsák, R., Csizmadia, I. G. & Viskolcz, B., Sep 29 2011, In : Journal of Physical Chemistry B. 115, 38, p. 11269-11277 9 p.

Research output: Contribution to journalArticle

27 Citations (Scopus)

Chemical evolution of biomolecule building blocks. Can thermodynamics explain the accumulation of glycine in the prebiotic ocean?

Szori, M., Jójárt, B., Izsák, R., Szori, K., Csizmadia, I. G. & Viskolcz, B., Apr 28 2011, In : Physical Chemistry Chemical Physics. 13, 16, p. 7449-7458 10 p.

Research output: Contribution to journalArticle

10 Citations (Scopus)

Quantum chemical analysis of the unfolding of a penta-alanyl 3 10-helix initiated by HO·, HO2 · and O2

Owen, M. C., Viskolcz, B. & Csizmadia, I. G., Jun 23 2011, In : Journal of Physical Chemistry B. 115, 24, p. 8014-8023 10 p.

Research output: Contribution to journalArticle

16 Citations (Scopus)
7 Citations (Scopus)

The effect of a Pro28Thr point mutation on the local structure and stability of human galactokinase enzyme-a theoretical study

Jójárt, B., Szori, M., Izsák, R., Marsi, I., László, A., Csizmadia, I. G. & Viskolcz, B., Oct 1 2011, In : Journal of Molecular Modeling. 17, 10, p. 2639-2649 11 p.

Research output: Contribution to journalArticle

5 Citations (Scopus)

Theoretical investigation of the conformational intricacies and thermodynamic functions of noradrenaline

Lee, D. R., Galant, N. J., Lee, D. M., Dawson, S. S. H., Ding, V. Z. Y., Setiadi, D. H., Viskolcz, B. & Csizmadia, I. G., Aug 1 2011, In : Canadian Journal of Chemistry. 89, 8, p. 1010-1020 11 p.

Research output: Contribution to journalArticle

1 Citation (Scopus)