• 3036 Citations
  • 26 h-Index
1968 …2019

Research output per year

If you made any changes in Pure these will be visible here soon.

Research Output

Preface

Náray-Szabó, G. & Orville-Thomas, W. J., Apr 23 1992, In : Journal of Molecular Structure: THEOCHEM. 256, C, 1 p.

Research output: Contribution to journalArticle

Preface

Náray-Szabó, G., Jul 1 2014, Protein Modelling. Springer International Publishing, Vol. 9783319099767. p. v

Research output: Chapter in Book/Report/Conference proceedingForeword/postscript

Open Access
8 Citations (Scopus)
1 Citation (Scopus)

Prolyl oligopeptidase inhibition by N-acyl-pro-pyrrolidine-type molecules

Kánai, K., Arányi, P., Böcskei, Z., Ferenczy, G., Harmat, V., Simon, K., Bátori, S., Náray-Szabó, G. & Hermecz, I., Dec 11 2008, In : Journal of Medicinal Chemistry. 51, 23, p. 7514-7522 9 p.

Research output: Contribution to journalArticle

17 Citations (Scopus)

Protein electrostatics

Náray-Szabó, G., Jan 1 1996, In : Theoretical and Computational Chemistry. 3, C, p. 333-369 37 p.

Research output: Contribution to journalArticle

1 Citation (Scopus)

Protein electrostatics on personal computers

Ferenczy, G. G., Ángyán, J. G., Koritsánszky, T., Nagy, J. & Náray-Szabó, G., Apr 23 1992, In : Journal of Molecular Structure: THEOCHEM. 256, C, p. 113-123 11 p.

Research output: Contribution to journalArticle

6 Citations (Scopus)

Protein modeling

Náray-Szabó, G., Perczel, A., Láng, A. & Menyhárd, D. K., Jan 1 2017, Handbook of Computational Chemistry. Springer International Publishing, p. 1589-1626 38 p.

Research output: Chapter in Book/Report/Conference proceedingChapter

Protein modelling

Náray-Szabó, G., Jul 1 2014, Springer International Publishing. 329 p.

Research output: Book/ReportBook

4 Citations (Scopus)

QSAR for cycloaliphatic alcohols with qualitatively defined sandalwood odour characteristics

Hadaruga, D. I., Muresan, S., Bologa, C., Chiriac, A., Simon, Z., Cofar, L. & Naray-Szabo, G., Jul 1999, In : Quantitative Structure-Activity Relationships. 18, 3, p. 253-261 9 p.

Research output: Contribution to journalArticle

10 Citations (Scopus)

QSAR study with steric (MTD), electronic and hydrophobicity parameters on psychotomimetic phenylalkylamines

Mracec, M., Mracec, M., Kurunczi, L., Nusser, T., Simon, Z. & Náray-Szabó, G., Sep 15 1996, In : Journal of Molecular Structure: THEOCHEM. 367, 1-3, p. 139-149 11 p.

Research output: Contribution to journalArticle

17 Citations (Scopus)

QSARs with orthogonal descriptors on psychotomimetic phenylalkylamines

Mracec, M., Muresan, S., Mracec, M., Simon, Z. & Naray-Szabo, G., Jan 1 1997, In : Quantitative Structure-Activity Relationships. 16, 6, p. 459-464 6 p.

Research output: Contribution to journalArticle

11 Citations (Scopus)

Quantitative estimation of activities of mutant enzymes

Náray-Szabó, G., May 1 1989, In : Catalysis Letters. 2, 3, p. 185-190 6 p.

Research output: Contribution to journalArticle

9 Citations (Scopus)

Quantitative estimation of electrostatic complementarity

Náray-Szabó, G., Dec 1 2001, In : Match. 44, p. 297-304 8 p.

Research output: Contribution to journalArticle

3 Citations (Scopus)

Quantum catalysis: The modeling of catalytic transition states

Hall, M. B., Margl, P., Náray-Szabó, G., Schramm, V. L., Truhlar, D. G., Van Santen, R. A., Warshel, A. & Whitten, J. L., Dec 1 1999, In : ACS Symposium Series. 721, p. 2-17 16 p.

Research output: Contribution to journalArticle

9 Citations (Scopus)
26 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)
2 Citations (Scopus)

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)

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

21 Citations (Scopus)

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

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

Research output: Contribution to journalReview article

13 Citations (Scopus)
19 Citations (Scopus)
11 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)

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

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

Research output: Contribution to journalArticle

29 Citations (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)

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)

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)
44 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)

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)
11 Citations (Scopus)
59 Citations (Scopus)

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)
Open Access

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)

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)

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)

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)
13 Citations (Scopus)

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)

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

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)

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 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 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)

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)