• 3032 Citations
  • 26 h-Index
1968 …2019

Research output per year

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Research Output

3 Quantum mechanical treatment of enzyme reactions

Náray-Szabó, G. & Menyhárd, D. K., Dec 1 1998, In : Annual Reports on the Progress of Chemistry - Section C. 94, p. 49-88 40 p.

Research output: Contribution to journalArticle

A combined electronegativity equalization and electrostatic potential fit method for the determination of atomic point charges

Berente, I., Czinki, E. & Náray-Szabó, G., Sep 1 2007, In : Journal of Computational Chemistry. 28, 12, p. 1936-1942 7 p.

Research output: Contribution to journalArticle

13 Citations (Scopus)

A hypothetical mechanism for HIV-1 integrase catalytic action: DFT modelling of a bio-mimetric environment

Bernardi, F., Bottoni, A., De Vivo, M., Garavelli, M., Keserü, G. & Náray-Szabó, G., Aug 13 2002, In : Chemical Physics Letters. 362, 1-2, p. 1-7 7 p.

Research output: Contribution to journalArticle

24 Citations (Scopus)
8 Citations (Scopus)

All-pair wavefunction for many-electron states with the highest multiplicity

Náray-Szabó, G., Jan 1 1973, In : The Journal of Chemical Physics. p. 1775-1776 2 p.

Research output: Contribution to journalLetter

8 Citations (Scopus)
39 Citations (Scopus)

A new potent calmodulin antagonist with arylalkylamine structure: Crystallographic, spectroscopic and functional studies

Harmat, V., Böcskei, Z., Náray-Szabó, G., Bata, I., Csutor, A. S., Hermecz, I., Arányi, P., Szabó, B., Liliom, K., Vértessy, B. G. & Ovádi, J., Mar 31 2000, In : Journal of molecular biology. 297, 3, p. 747-755 9 p.

Research output: Contribution to journalArticle

31 Citations (Scopus)

Application of neural networks in structure-activity relationships

Kövesdi, I., Dominguez-Rodriguez, M. F., Ôrfi, L., Náray-Szabó, G., Varró, A., Papp, J. G. & Mátyus, P., May 6 1999, In : Medicinal Research Reviews. 19, 3, p. 249-269 21 p.

Research output: Contribution to journalReview article

62 Citations (Scopus)

Application of topological molecular transforms to rational drug design

Gabanyi, Z., Surjan, P. & Naray-Szabo, G., Jan 1 1982, In : European Journal of Medicinal Chemistry. 17, 4, p. 307-311 5 p.

Research output: Contribution to journalArticle

19 Citations (Scopus)

Approximate separation of the schrödinger equation

Náray-Szabó, G., Feb 10 1969, In : Physics Letters A. 28, 9, 1 p.

Research output: Contribution to journalArticle

3 Citations (Scopus)

A self-compartmentalizing hexamer serine protease from Pyrococcus Horikoshii: Substrate selection achieved through multimerization

Menyhárd, D. K., Kiss-Szemán, A., Tichy-Rács, É., Hornung, B., Rádi, K., Szeltner, Z., Domokos, K., Szamosi, I., Náray-Szabó, G., Polgár, L. & Harmat, V., Jun 14 2013, In : Journal of Biological Chemistry. 288, 24, p. 17884-17894 11 p.

Research output: Contribution to journalArticle

11 Citations (Scopus)

Atomic charge distribution in diamondlike amorphous carbon

Kugler, S. & Naray-Szabo, G., Jul 1991, In : Japanese Journal of Applied Physics. 30, 7, p. L1149-L1151

Research output: Contribution to journalArticle

7 Citations (Scopus)

Atomic charge distribution in fourfold coordinated amorphous materials. Carbon and silicon

Kugler, S. & Náray-Szabó, G., Oct 1 1991, In : Acta Physica Hungarica. 70, 4, p. 351-359 9 p.

Research output: Contribution to journalArticle

A true autoactivating enzyme: Structural insight into mannose-binding lectin-associated serine protease-2 activations

Gál, P., Harmat, V., Kocsis, A., Bián, T., Barna, L., Ambrus, G., Végh, B., Balczer, J., Sim, R. B., Náray-Szabó, G. & Závodszky, P., Sep 30 2005, In : Journal of Biological Chemistry. 280, 39, p. 33435-33444 10 p.

Research output: Contribution to journalArticle

83 Citations (Scopus)
32 Citations (Scopus)

Calmodulin in complex with proteins and small molecule ligands: Operating with the element of surprise; implications for structure-based drug design

Menyhárd, D. K., Keserucombining double acute accent, G. M. & Náray-Szabó, G., Dec 1 2009, In : Current Computer-Aided Drug Design. 5, 4, p. 264-279 16 p.

Research output: Contribution to journalReview article

9 Citations (Scopus)
9 Citations (Scopus)
4 Citations (Scopus)
1 Citation (Scopus)

Chemical fragmentation in a quantum mechanical treatment of extended covalent systems

Naray-Szabo, G., Jan 1 2000, In : Zhurnal Fizicheskoi Khimii. 74, 1, p. 41-47 7 p.

Research output: Contribution to journalArticle

Chemical fragmentation in quantum mechanical methods

Náray-Szabó, G., Jan 1 2000, In : Computers and Chemistry. 24, 3-4, p. 287-294 8 p.

Research output: Contribution to journalConference article

17 Citations (Scopus)

Chemistry towards biology: Proceedings of the Katowice conference

Náray-Szabó, G., Mar 1 2016, In : Current Protein and Peptide Science. 17, 2, p. 94 1 p.

Research output: Contribution to journalEditorial

Comparative QSAR study with electronic and steric parameters for cAMP derivatives with large substituents in positions 2, 6 and 8

Mureşan, S., Bologa, C., Mracec, M., Chiriac, A., Jastorff, B., Simon, Z. & Náray-Szabó, G., Oct 20 1995, In : Journal of Molecular Structure: THEOCHEM. 342, C, p. 161-171 11 p.

Research output: Contribution to journalArticle

11 Citations (Scopus)

Comparative redox and pK(a) calculations on cytochrome c3 from several Desulfovibrio species using continuum electrostatic methods

Martel, P. J., Soares, C. M., Baptista, A. M., Fuxreiter, M., Náray-Szabó, G., Louro, R. O. & Carrondo, M. A., Feb 1 1999, In : Journal of Biological Inorganic Chemistry. 4, 1, p. 73-86 14 p.

Research output: Contribution to journalArticle

35 Citations (Scopus)

Comparative study of imidazole hydration: Ab initio and electrostatic calculations vs. Cambridge structural database analysis

Alagona, G., Ghio, C., Nagy, P., Simon, K. & Náray-Szabó, G., 1990, In : Journal of Computational Chemistry. 11, 9, p. 1038-1046 9 p.

Research output: Contribution to journalArticle

19 Citations (Scopus)

Comparison of protein electrostatic potential along the catalytic triad of serine proteinases

Angyan, J. & Náray-Szabó, G., Aug 7 1983, In : Journal of Theoretical Biology. 103, 3, p. 349-356 8 p.

Research output: Contribution to journalArticle

29 Citations (Scopus)

Compatibility of the movement protein and the coat protein of cucumoviruses is required for cell-to-cell movement

Salánki, K., Gellért, Á., Huppert, E., Náray-Szabó, G. & Balázs, E., Apr 1 2004, In : Journal of General Virology. 85, 4, p. 1039-1048 10 p.

Research output: Contribution to journalReview article

18 Citations (Scopus)

Computational chemistry on a PC

Náray-Szabó, G., Ángyán, J. G., Surján, P., Szalóczy, Z., Ösapay, K., Kövesdi, I. & Kolossváry, I., 1990, In : International Journal of Quantum Chemistry. 38, 2, p. 163-171 9 p.

Research output: Contribution to journalArticle

4 Citations (Scopus)
8 Citations (Scopus)

Computer modelling of enzyme reactions

Náray-Szabó, G. & Berente, I., Dec 29 2003, In : Journal of Molecular Structure: THEOCHEM. 666-667, p. 637-644 8 p.

Research output: Contribution to journalArticle

7 Citations (Scopus)
10 Citations (Scopus)

Conservative electrostatic potential patterns at enzyme active sites: The anion-cation-anion triad

Gérczei, T., Asbóth, B. & Náray-Szabó, G., Jan 1 1999, In : Journal of Chemical Information and Computer Sciences. 39, 2, p. 310-315 6 p.

Research output: Contribution to journalConference article

10 Citations (Scopus)

Conservative evolution, sustainability, and culture

Náray-Szabó, G., Mar 1 2014, In : CLCWeb - Comparative Literature and Culture. 16, 1, 10.

Research output: Contribution to journalArticle

5 Citations (Scopus)

Conservative evolution and industrial metabolism in Green Chemistry

Náray-Szabó, G. & Mika, L. T., Jan 1 2018, In : Green Chemistry. 20, 10, p. 2171-2191 21 p.

Research output: Contribution to journalReview article

12 Citations (Scopus)

Construction of a 3D model of oligopeptidase B, a potential processing enzyme in prokaryotes

Gérczei, T., Keserü, G. M. & Náray-Szabó, G., Jan 1 2000, In : Journal of Molecular Graphics and Modelling. 18, 1, p. 7-17 11 p.

Research output: Contribution to journalArticle

25 Citations (Scopus)
5 Citations (Scopus)

Crystallization and preliminary X-ray analysis of porcine muscle prolyl oligopeptidase

Böcskei, Z., Fuxreiter, M., Náray-Szabó, G., Szabó, E. & Polgár, L., Jan 1 1998, In : Acta Crystallographica Section D: Biological Crystallography. 54, 6 PART II, p. 1414-1415 2 p.

Research output: Contribution to journalArticle

6 Citations (Scopus)
30 Citations (Scopus)
3 Citations (Scopus)

Decoupled Hartree-Fock methods. III - An analysis for H2, Li2 and LiH

Náray-Szabó, G., Mar 1 1975, In : Acta Physica Academiae Scientiarum Hungaricae. 38, 3, p. 233-242 10 p.

Research output: Contribution to journalArticle

2 Citations (Scopus)

Designed nucleophilic attack based on molecular electrostatic potential

Keserü, G. M., Kajtár-Peredy, M. & Náray-Szabó, G., Dec 5 1994, In : Tetrahedron Letters. 35, 49, p. 9255-9258 4 p.

Research output: Contribution to journalArticle

9 Citations (Scopus)

d-orbital participation in bonding in thiophene: Comparison of CNDO/2 and ab initio results

Náray-Szabó, G. & Peterson, M. R., Nov 1981, In : Journal of Molecular Structure: THEOCHEM. 85, 3-4, p. 249-255 7 p.

Research output: Contribution to journalArticle

12 Citations (Scopus)

Dynamics of small, folded proteins

Rovó, P., Menyhárd, D. K., Náray-Szabó, G. & Perczel, A., Jul 1 2014, Protein Modelling. Springer International Publishing, Vol. 9783319099767. p. 223-248 26 p.

Research output: Chapter in Book/Report/Conference proceedingChapter

Editorial: Chemistry Towards Biology: Proceedings of the Katowice Conference

Náray-Szabó, G., Jan 1 2016, In : Current protein & peptide science. 17, 2, 1 p.

Research output: Contribution to journalEditorial

Editorial foreword

Surján, P. R., Náray-Szabó, G., Mezey, P. G. & Trinajstić, N., Dec 1 1992, In : Journal of Mathematical Chemistry. 10, 1, p. vii-viii

Research output: Contribution to journalEditorial

Effect of hydration on the FH... NH3 proton transfer reaction: Comparison of some quantum chemical approximations

Ángyán, J. & Náray-Szabó, G., Jan 1 1983, In : Theoretica chimica acta. 64, 1, p. 27-30 4 p.

Research output: Contribution to journalArticle

7 Citations (Scopus)

Electrostatic catalysis in enzymes

Náray-Szabó, G., Sep 26 1988, In : Journal of molecular catalysis. 47, 2-3, p. 281-287 7 p.

Research output: Contribution to journalArticle

10 Citations (Scopus)
5 Citations (Scopus)
10 Citations (Scopus)