• 3032 Citations
  • 26 h-Index
1968 …2019

Research output per year

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Research Output

2000

Enzyme mechanisms: Interplay of theory and experiment

Náray-Szabó, G., Apr 3 2000, In : Journal of Molecular Structure: THEOCHEM. 500, 1-3, p. 157-167 11 p.

Research output: Contribution to journalArticle

9 Citations (Scopus)

Mechanism of Action of D-Xylose Isomerase

Asbóth, B. & Náray-Szabó, G., Nov 2000, In : Current Protein and Peptide Science. 1, 3, p. 237-254 18 p.

Research output: Contribution to journalArticle

49 Citations (Scopus)
1999

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)

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)

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)
24 Citations (Scopus)

Electrostatic effects in proteins

Náray-Szabó, G., Dec 1 1999, In : Periodicum Biologorum. 101, 4, p. 325-331 7 p.

Research output: Contribution to journalArticle

1 Citation (Scopus)
1 Citation (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)

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)
11 Citations (Scopus)
13 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)
1998

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

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)

Electrostatics and reactivity of surface defects on Si(111)-(2 X 1)

Kádas, K. & Náray-Szabó, G., Dec 18 1998, In : Journal of Molecular Structure: THEOCHEM. 455, 2-3, p. 213-218 6 p.

Research output: Contribution to journalArticle

1 Citation (Scopus)
21 Citations (Scopus)
59 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

1997
5 Citations (Scopus)

Electrostatic modulation of electron transfer in the active site of heme peroxidases

Náray-Szabó, G., Feb 1 1997, In : Journal of Biological Inorganic Chemistry. 2, 1, p. 135-138 4 p.

Research output: Contribution to journalComment/debate

29 Citations (Scopus)
5 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)

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)

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)
1996

Molecular electrostatic field as a reactivity map for the Si(111) surface

Kádas, K., Kugler, S. & Náray-Szabó, G., May 16 1996, In : Journal of physical chemistry. 100, 20, p. 8462-8467 6 p.

Research output: Contribution to journalArticle

5 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)

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)

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)

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

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)
1995

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)

Molecular Electrostatics

Náray-Szabó, G. & Ferenczy, G. G., Jun 1995, In : Chemical reviews. 95, 4, p. 829-847 19 p.

Research output: Contribution to journalArticle

349 Citations (Scopus)
22 Citations (Scopus)
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)
1994

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)

Novel semiempirical method for quantum Monte Carlo simulation: Application to amorphous silicon

Tóth, G. & Náray-Szabó, G., 1994, In : The Journal of Chemical Physics. 100, 5, p. 3742-3746 5 p.

Research output: Contribution to journalArticle

21 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)

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)
1993
39 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)
15 Citations (Scopus)
1992
8 Citations (Scopus)

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

9 Citations (Scopus)

NDDO fragment self‐consistent field approximation for large electronic systems

Ferenczy, G., Rivail, JL. L., Surján, P. & Náray-Szabó, G., 1992, In : Journal of Computational Chemistry. 13, 7, p. 830-837 8 p.

Research output: Contribution to journalArticle

76 Citations (Scopus)

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

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)