• 3036 Citations
  • 26 h-Index
1968 …2019

Research output per year

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Research Output

Weak bonds and atomic charge distribution in hydrogenated amorphous silicon

Kugler, S. & Náray-Szabó, G., 1991, In : Journal of Non-Crystalline Solids. 137-138, PART 1, p. 295-298 4 p.

Research output: Contribution to journalArticle

4 Citations (Scopus)
15 Citations (Scopus)
14 Citations (Scopus)

Ultraviolet photoelectron spectra of group IV hexamethyl derivatives containing a metal-metal bond

Szepes, L., Korányi, T., Náray-Szabó, G., Modelli, A. & Distefano, G., Sep 1 1981, In : Journal of Organometallic Chemistry. 217, 1, p. 35-41 7 p.

Research output: Contribution to journalArticle

24 Citations (Scopus)

Transferability of the -COOH...-OOC- dyad Geometry from the gas phase to crystals and proteins

Nusser, T., Turi, L., Náray-Szabó, G. & Simon, K., Jan 1 1995, In : Theoretica chimica acta. 90, 1, p. 41-50 10 p.

Research output: Contribution to journalArticle

2 Citations (Scopus)

Towards a quantum chemical software package utilizing transferable fragments as molecular building blocks

Náray-Szabó, G., Kramer, G., Nagy, P. & Kugler, S., 1987, In : Journal of Computational Chemistry. 8, 4, p. 555-561 7 p.

Research output: Contribution to journalArticle

10 Citations (Scopus)
20 Citations (Scopus)

Through-space electrostatic field effect on protonation energies OF α,ω-diamino acids

Ösapay, K. & Náray-Szabó, G., 1983, In : Journal of Molecular Structure. 92, C, p. 57-62 6 p.

Research output: Contribution to journalArticle

4 Citations (Scopus)

Through-space electrostatic control in a novel regiospecific ring transformation of 1,3,4-trisubstituted maleimides

Seres, J., Náray-Szabó, G., Simon, K., Dakóczi-Csuka, K., Szilágyi, I. & Párkányi, L., 1981, In : Tetrahedron. 37, 8, p. 1565-1569 5 p.

Research output: Contribution to journalArticle

9 Citations (Scopus)

Three testosterone derivatives

Böcskei, Z., Gérczei, T., Bodor, A., Schwartz, R. & Náray-Szabó, G., Nov 15 1996, In : Acta Crystallographica Section C: Crystal Structure Communications. 52, 11, p. 2899-2903 5 p.

Research output: Contribution to journalArticle

3 Citations (Scopus)
16 Citations (Scopus)

The three-dimensional structure of Asp189Ser trypsin provides evidence for an inherent structural plasticity of the protease

Szabó, E., Böcskei, Z., Náray-Szabó, G. & Gráf, L., Jul 1 1999, In : European Journal of Biochemistry. 263, 1, p. 20-26 7 p.

Research output: Contribution to journalArticle

29 Citations (Scopus)

The structure of the complex of calmodulin with KAR-2: A novel mode of binding explains the unique pharmacology of the drug

Horváth, I., Harmat, V., Perczel, A., Pálfi, V., Nyitray, L., Nagy, A., Hlavanda, E., Náray-Szabó, G. & Ovádi, J., Mar 4 2005, In : Journal of Biological Chemistry. 280, 9, p. 8266-8274 9 p.

Research output: Contribution to journalArticle

19 Citations (Scopus)
65 Citations (Scopus)

The role of electrostatics in the ring opening step of xylose isomerase catalysis

Fábián, P., Asbóth, B. & Náray-Szabó, G., Apr 20 1994, In : Journal of Molecular Structure: THEOCHEM. 307, C, p. 171-178 8 p.

Research output: Contribution to journalArticle

10 Citations (Scopus)

Theoretical studies on long-range substituent effects in the reduction of 7-norbornanones

Keserü, G. M., Kovári, Z. & Náray-Szabó, G., Oct 1996, In : Journal of the Chemical Society. Perkin Transactions 2. 10, p. 2231-2234 4 p.

Research output: Contribution to journalArticle

Theoretical considerations on the extended Boulton-Katritzky scheme

Horváth, K., Korbonits, D., Náray-Szabó, G. & Simon, K., Apr 1986, In : Journal of Molecular Structure: THEOCHEM. 136, 3-4, p. 215-227 13 p.

Research output: Contribution to journalArticle

26 Citations (Scopus)

THEORETICAL CONFORMATIONAL ANALYSIS OF SUBSTITUTED PHENYLBENZOATES.

Birner, P., Kugler, S., Simon, K. & Naray-Szabo, G., Jan 1 1982, In : Molecular crystals and liquid crystals. 80, 1-4, p. 11-17 7 p.

Research output: Contribution to journalArticle

15 Citations (Scopus)

Theoretical aspects of molecular recognition

Harmata, V. & Náray-Szabó, G., Jun 1 2009, In : Croatica Chemica Acta. 82, 1, p. 277-282 6 p.

Research output: Contribution to journalArticle

5 Citations (Scopus)

The molecular transform as a tool for quantification of molecular similarity

Náray-Szabó, G. & Harmat, V., Dec 1 1997, In : Match. 35, p. 29-40 12 p.

Research output: Contribution to journalArticle

1 Citation (Scopus)

The molecular transform as a similarity measure

Csorvássy, I., Tözsér, L., Kárpáti, L. & Náray-Szabó, G., Dec 1 1993, In : Journal of Mathematical Chemistry. 13, 1, p. 343-357 15 p.

Research output: Contribution to journalArticle

4 Citations (Scopus)

The average molecular electrostatic field as a QSAR descriptor. 5. Hydrophobicity indices for small molecules

Nusser, T., Balogh, T. & Náray-Szabó, G., Aug 13 1993, In : Journal of Molecular Structure. 297, C, p. 127-132 6 p.

Research output: Contribution to journalArticle

6 Citations (Scopus)

The (- + -) Charge Distribution: A Common Pattern in the Transition State of Some Enzymes

Náray-Szabó, G. & Gérczei, T., Nov 1 1996, In : Croatica Chemica Acta. 69, 3, p. 955-965 11 p.

Research output: Contribution to journalArticle

3 Citations (Scopus)

Szamitogepes molekulamodellezesi modszerek

Translated title of the contribution: Methods of computer-aided molecular modellingNáray-Szabó, G., Jan 1 1998, In : Acta pharmaceutica Hungarica. 68, 1, p. 7-13 7 p.

Research output: Contribution to journalShort survey

Studies on naphthyridines. An unexpected product in Hantzsch pyridine synthesis

Balogh, M., Hermecz, I., Náray-Szabó, G., Simon, K. & Mészáros, Z., Dec 1 1986, In : Journal of the Chemical Society, Perkin Transactions 1. p. 753-757 5 p.

Research output: Contribution to journalArticle

28 Citations (Scopus)
13 Citations (Scopus)

Structure and catalysis of acylaminoacyl peptidase: Closed and open subunits of a dimer oligopeptidase

Harmat, V., Domokos, K., Menyhárd, D. K., Palló, A., Szeltner, Z., Szamosi, I., Beke-Somfai, T., Náray-Szabó, G. & Polgár, L., Jan 21 2011, In : Journal of Biological Chemistry. 286, 3, p. 1987-1998 12 p.

Research output: Contribution to journalArticle

30 Citations (Scopus)

Structural and kinetic contributions of the oxyanion binding site to the catalytic activity of acylaminoacyl peptidase

Kiss, A. L., Palló, A., Náray-Szabó, G., Harmat, V. & Polgár, L., May 1 2008, In : Journal of Structural Biology. 162, 2, p. 312-323 12 p.

Research output: Contribution to journalArticle

12 Citations (Scopus)

Strictly localised molecular orbitals in QM/MM methods

Ferenczy, G. G. & Náray-Szabó, G., Jul 1 2014, Protein Modelling. Springer International Publishing, Vol. 9783319099767. p. 71-89 19 p.

Research output: Chapter in Book/Report/Conference proceedingChapter

1 Citation (Scopus)

Stereochemistry of sulphilimine and sulphoxide formations in reactions of sulphides with chlorinating agents and nucleophiles

Ruff, F., Szabó, G., Vajda, J., Kövesdi, I. & Kucsman, Á., 1980, In : Tetrahedron. 36, 11, p. 1631-1641 11 p.

Research output: Contribution to journalArticle

16 Citations (Scopus)
Open Access

Solvent effect on the rotational barrier of methanol: a CNDO/2 study

Osapay, K. & Naray-Szabo, G., Feb 1978, In : Advances in Molecular Relaxation and Interaction Processes. 12, 2, p. 97-106 10 p.

Research output: Contribution to journalArticle

2 Citations (Scopus)
59 Citations (Scopus)
11 Citations (Scopus)

Semiempirical Fragment Self-Consistent Field Monte Carlo simulations for liquid chlorosilanes

Tóth, G., Gereben, O. & Náray-Szabó, G., Sep 20 1994, In : Journal of Molecular Structure: THEOCHEM. 313, 1, p. 165-172 8 p.

Research output: Contribution to journalArticle

6 Citations (Scopus)

Rotational Isomerism in Bis-[p-(3-Methyl-butyloxy)-phenyl]-thiourea

Csonka-Horvai, J., Dávid, A., Horváth, G. & Náray-Szabó, G., Jan 1 1971, In : Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences. 26, 1, p. 21-23 3 p.

Research output: Contribution to journalArticle

3 Citations (Scopus)
44 Citations (Scopus)

Role of electrostatics at the catalytic metal binding site in xylose isomerase action: Ca2+-inhibition and metal competence in the double mutant D254E/D256E

Fuxreiter, M., Böcskei, Z., Szeibert, A., Szabó, E., Dallmann, G., Náray-Szabó, G. & Asbóth, B., Jul 14 1997, In : Proteins: Structure, Function and Genetics. 28, 2, p. 183-193 11 p.

Research output: Contribution to journalArticle

19 Citations (Scopus)

Role of counter ions in trypsin acylation. NaCl effect

Vajda, T. & Naray-Szabo, G., Jan 1 1988, In : Acta biochimica et biophysica Hungarica. 23, 2, p. 195-202 8 p.

Research output: Contribution to journalArticle

1 Citation (Scopus)

Revisiting the mechanism of the autoactivation of the complement protease C1r in the C1 complex: Structure of the active catalytic region of C1r

Kardos, J., Harmat, V., Palló, A., Barabás, O., Szilágyi, K., Gráf, L., Náray-Szabó, G., Goto, Y., Závodszky, P. & Gál, P., Mar 1 2008, In : Molecular Immunology. 45, 6, p. 1752-1760 9 p.

Research output: Contribution to journalArticle

30 Citations (Scopus)

Reactivity of the pyrido[1,2-a]pyrimidin-4-one ring system

Náray-Szabó, G., Hermecz, I. & Mészáros, Z., Dec 1 1974, In : Journal of the Chemical Society, Perkin Transactions 1. p. 1753-1756 4 p.

Research output: Contribution to journalArticle

29 Citations (Scopus)

Rational design in genetic engineering: dream or reality? A priori predictions for thrombin and ribonuclease a mutants

Náray-Szabó, G., Nagy, J. & Bérces, A., Oct 1989, In : Journal of Molecular Structure: THEOCHEM. 200, C, p. 401-412 12 p.

Research output: Contribution to journalArticle

2 Citations (Scopus)
11 Citations (Scopus)
19 Citations (Scopus)

Quantum mechanical modeling: A tool for the understanding of enzyme reactions

Náray-Szabó, G., Oláh, J. & Krámos, B., Jan 1 2013, In : Biomolecules. 3, 3, p. 662-702 41 p.

Research output: Contribution to journalReview article

13 Citations (Scopus)
21 Citations (Scopus)

Quantum Chemical Systematization of the PMR Spectra of Some N-(Pyridyl)-pyrrole Derivatives

Dvortsák, P., NÁRAY-SZABÓ, G. & Vasvári-Debreczy, L., Oct 1 1975, In : Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences. 30, 9-10, p. 784-787 4 p.

Research output: Contribution to journalArticle

Quantum chemical systematization of the PMR spectra of some N (pyridyl) pyrrole derivatives

Dvortsak, P., Naray Szabo, G. & Vasvari Debreczy, L., Jan 1 1975, In : Z.NATURFORSCH.AUSG.B. 30, 5, p. 784-787 4 p.

Research output: Contribution to journalArticle

3 Citations (Scopus)
2 Citations (Scopus)

Quantum chemical conformational analysis of the catalytic triad in α-chymotrypsin

Náray-Szabó, G., Surján, P. R. & Kiss, Á. I., Jul 1985, In : Journal of Molecular Structure: THEOCHEM. 24, 1-2, p. 85-95 11 p.

Research output: Contribution to journalArticle

14 Citations (Scopus)