• 8895 Citations
  • 44 h-Index
1963 …2019
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Research Output 1963 2019

  • 8895 Citations
  • 44 h-Index
  • 465 Article
  • 5 Chapter
  • 1 Comment/debate
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Article
2019
1 Citation (Scopus)

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

Reizer, E., Csizmadia, I., Palotás, Á. B., Viskolcz, B. & Fiser, B., jan. 1 2019, In : Molecules. 1040.

Research output: Article

Open Access
Benzo(a)pyrene
Polycyclic Aromatic Hydrocarbons
polycyclic aromatic hydrocarbons
pyrenes
Hydrogen

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., Viskolcz, B. & Fiser, B., jún. 1 2019, In : Computational Biology and Chemistry. 80, p. 259-269 11 p.

Research output: Article

Hormones
Calcitonin
Mechanics
Computer Simulation
Peptides
Open Access
Dicumarol
Structure-Activity Relationship
Staphylococcus aureus
Infection
Pharmaceutical Preparations
Chromophores
chromophores
Fluorescence
analogs
Derivatives
2018
3 Citations (Scopus)

Amide activation in ground and excited states

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

Research output: Article

Excited states
Amides
Ground state
amides
Chemical activation
1 Citation (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., Viskolcz, B. & Rágyanszki, A., jan. 1 2018, In : Canadian Journal of Chemistry. 96, 1, p. 58-71 14 p.

Research output: Article

Diamide
Potential energy surfaces
Amino acids
Rotors
Amino Acids
Glycylglycine
Polypeptides
Potential energy
Glycine
Amino acids

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: Article

Isomers
isomers
Molecules
molecules
molecular clouds
3 Citations (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: Article

Photons
neurotransmitters
hydrolysis
Hydrolysis
Neurotransmitter Agents
1 Citation (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., márc. 7 2018, (Accepted/In press) In : Reaction Kinetics, Mechanisms and Catalysis. p. 1-14 14 p.

Research output: Article

diisocyanates
Dimerization
dimerization
methylene
Dimers

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: Article

Potential energy surfaces
Dipeptides
Hydrogen
reactivity
Thermodynamics
2017
2 Citations (Scopus)

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: Article

Diamide
Potential energy surfaces
Amino acids
Rotors
Mathematical models
1 Citation (Scopus)

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

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

Research output: Article

acids
Acids
interactions
zero point energy
Complexation

Protein stability and unfolding following glycine radical formation

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

Research output: Article

Protein Unfolding
Protein Stability
Fasteners
glycine
Glycine
2016
2 Citations (Scopus)
Trifluoroethanol
Peptides
peptides
helices
Water
2015
3 Citations (Scopus)

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. & Viskolcz, B., ápr. 1 2015, In : Chemical Physics Letters. 625, p. 91-97 7 p., 32824.

Research output: Article

data reduction
Hydrocarbons
Functional groups
Data reduction
Protein folding
1 Citation (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. & Viskolcz, B., júl. 17 2015, In : Chemical Physics Letters. 626, p. 29-38 10 p.

Research output: Article

glutaminyl-arginyl-phenylalanyl-seryl-arginine
Glutamine
glutamine
Conformations
Molecular mechanics
6 Citations (Scopus)

Glutathione as a prebiotic answer to α-peptide based life

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

Research output: Article

Prebiotics
glutathione
Peptides
peptides
Glutathione
1 Citation (Scopus)

Radicalicity: A scale to compare reactivities of radicals

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

Research output: Article

Free energy
Electronic structure
Enthalpy
reactivity
Gases
2014
4 Citations (Scopus)

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., Knak Jensen, S. J. & Perczel, A., febr. 11 2014, In : Chemical Physics Letters. 593, p. 48-54 7 p.

Research output: Article

disulfides
Disulfides
strands
proteins
Stabilization
4 Citations (Scopus)

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

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

Research output: Article

Potential energy functions
Functional groups
potential energy
Atoms
expansion
3 Citations (Scopus)

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

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

Research output: Article

Thienopyridines
Heterocyclic Compounds
Carbolines
Lactams
Cycloaddition
2 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., Perczel, A. & Viskolcz, B., febr. 11 2014, In : Chemical Physics Letters. 593, p. 104-108 5 p.

Research output: Article

Diamide
Oxidative stress
Asparagine
impairment
peptides
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. & Viskolcz, B., máj. 28 2014, In : The Journal of Chemical Physics. 140, 20, 205102.

Research output: Article

Thymopentin
free radicals
Free Radicals
Aging of materials
peptides
3 Citations (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. & Viskolcz, B., máj. 28 2014, In : Physical Chemistry Chemical Physics. 16, 20, p. 9602-9609 8 p.

Research output: Article

Oxidative stress
peptides
Conformations
Amino Acids
Peptides
2013
6 Citations (Scopus)

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. & Perczel, A., okt. 17 2013, In : Journal of Physical Chemistry B. 117, 41, p. 12402-12409 8 p.

Research output: Article

Amino acids
topology
Topology
Amino Acids
amino acids
1 Citation (Scopus)

Controlled antioxidative steps of the cell. the concept of chalcogenicity

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

Research output: Article

Chalcogens
Glutathione Peroxidase
cells
Free energy
Enthalpy
11 Citations (Scopus)

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

Fiser, B., Jójárt, B., Csizmadia, I. & Viskolcz, B., szept. 9 2013, In : PLoS One. 8, 9, e73652.

Research output: Article

hydroxyl radicals
Hydroxyl Radical
Glutathione
glutathione
Theoretical Models
2 Citations (Scopus)
void ratio
helices
Thermodynamics
Amino Acids
thermodynamics
9 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., dec. 21 2013, In : Physical Chemistry Chemical Physics. 15, 47, p. 20447-20455 9 p.

Research output: Article

penicillin
Penicillins
Neutrons
neutrons
acylation
2012
5 Citations (Scopus)
Carbamates
Functional groups
Electronic structure
Molecules
Kinetics
Prostaglandin-Endoperoxide Synthases
Scaffolds
inhibitors
Thermodynamics
thermodynamics
26 Citations (Scopus)
Conformations
Hydrogen
Theoretical Models
Peptides
Amino acids
4 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., jún. 29 2012, In : Chemical Physics Letters. 539-540, p. 11-14 4 p.

Research output: Article

disulfides
Disulfides
Free energy
Hydrogenation
hydrogenation
4 Citations (Scopus)
Stereochemistry
Chirality
Amino Acids
Peptides
Nanotubes
7 Citations (Scopus)

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

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

Research output: Article

X Ray Tomography
Glass Ionomer Cements
Ionomers
Porosity
Biocompatible Materials
4 Citations (Scopus)
Peptides
peptides
Proteins
Conformations
Molecular dynamics
5 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., Papp, D., Matías, G. F. & Perczel, A., jan. 28 2012, In : Physical Chemistry Chemical Physics. 14, 4, p. 1507-1516 10 p.

Research output: Article

Oligopeptides
Oligomerization
peptides
Entropy
Agglomeration
7 Citations (Scopus)
Potential energy surfaces
topology
Visualization
potential energy
Topology
2011
9 Citations (Scopus)

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., ápr. 29 2011, In : Chemical Physics Letters. 507, 1-3, p. 168-173 6 p.

Research output: Article

Molecular mechanics
glutathione
Glutathione
fragments
methodology
27 Citations (Scopus)

Antioxidant potential of glutathione: A theoretical study

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

Research output: Article

glutathione
antioxidants
Antioxidants
Glutathione
dissociation
10 Citations (Scopus)
Prebiotics
chemical evolution
Biomolecules
glycine
Glycine
16 Citations (Scopus)
chemical analysis
helices
Peptides
peptides
Thermodynamics
7 Citations (Scopus)
chemical analysis
helices
peptides
Amides
Peptides
5 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. & Viskolcz, B., okt. 2011, In : Journal of Molecular Modeling. 17, 10, p. 2639-2649 11 p.

Research output: Article

Galactokinase
mutations
Molecular dynamics
enzymes
Enzymes
1 Citation (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., aug. 2011, In : Canadian Journal of Chemistry. 89, 8, p. 1010-1020 11 p.

Research output: Article

Norepinephrine
Hydroxyl Radical
Thermodynamics
Hydrogen bonds
Binding sites
2010
9 Citations (Scopus)
Chirality
chirality
strands
Peptides
peptides
6 Citations (Scopus)

Polymerization dependence of the entropy of homo-oligomer peptides

Viskolcz, B., Csizmadia, I., Jensen, S. J. K. & Perczel, A., dec. 6 2010, In : Chemical Physics Letters. 501, 1-3, p. 30-32 3 p.

Research output: Article

oligomers
Oligomers
peptides
Entropy
polymerization
2009
6 Citations (Scopus)

A full conformational space analysis of bilirubin

Vega Hissi, E. G., Martínez, J. C. G., Zamarbide, G. N., Estrada, M. R., Knak Jensen, S. J., Tomás-Vert, F. & Csizmadia, I., okt. 15 2009, In : Journal of Molecular Structure: THEOCHEM. 911, 1-3, p. 24-29 6 p.

Research output: Article

Bilirubin
propionic acid
tiles
Tetrapyrroles
ridges
9 Citations (Scopus)

A quantitative scale for the extent of conjugation of substituted olefines

Mucsi, Z., Chass, G. A., Viskolcz, B. & Csizmadia, I., júl. 9 2009, In : Journal of Physical Chemistry A. 113, 27, p. 7953-7962 10 p.

Research output: Article

Alkenes
conjugation
alkenes
Addition reactions
Functional groups