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1

Conservative Evolution and Industrial Metabolism in Green Chemistry

Náray-Szabó, Gábor, Mika, Laszlo T.

Journal:

Green Chemistry

Year:

2018

Language:

english

File:

PDF, 1.59 MB

english, 2018

2

Computer-aided molecular design on the IBM PC

Gábor Náray-Szabó

Journal:

Journal of Molecular Graphics

Year:

1991

Language:

english

File:

PDF, 177 KB

english, 1991

3

Molecular Electrostatics

Naray-Szabo, Gabor., Ferenczy, Gyorgy G.

Journal:

Chemical Reviews

Year:

1995

Language:

english

File:

PDF, 8.52 MB

english, 1995

4

Theoretical estimation of static charge fluctuation in amorphous silicon

Kugler, Sándor, Surján, Péter R., Náray-Szabó, Gábor

Journal:

Physical Review B

Year:

1988

Language:

english

File:

PDF, 248 KB

english, 1988

5

Calmodulin in Complex with Proteins and Small Molecule Ligands: Operating with the Element of Surprise; Implications for Structure-Based Drug Design

Menyhard, Dora, Keseru, Gyorgy, Naray-Szabo, Gabor

Journal:

Current Computer - Aided Drug Design

Year:

2009

Language:

english

File:

PDF, 550 KB

english, 2009

6

Crystallization and preliminary diffraction analysis of Ca2+-calmodulin-drug and apocalmodulin-drug complexes

Beata G. Vertessy, Zsolt Böcskei, Veronika Harmath, Gábor Náray-Szabó, Judit Ovádi

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

1997

Language:

english

File:

PDF, 36 KB

english, 1997

7

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

Monika Fuxreiter, Zsolt Böcskei, Anikó Szeibert, Erika Szabó, Géza Dallmann, Gábor Náray-Szabó, Bence Asbóth

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

1997

Language:

english

File:

PDF, 195 KB

english, 1997

8

Application of neural networks in structure–activity relationships

István Kövesdi, Maria Felisa Dominguez-Rodriguez, László Ôrfi, Gábor Náray-Szabó, András Varró, Julius Gy. Papp, Péter Mátyus

Journal:

Medicinal Research Reviews

Year:

1999

Language:

english

File:

PDF, 125 KB

english, 1999

9

ChemInform Abstract: Application of Neutral Networks in Structure—Activity Relationships

Istvan Koevesdi, Maria Felisa Dominguez-Rodriguez, Laszlo Orfi, Gabor Naray-Szabo, Andras Varro, Julius Gy. Papp, Peter Matyus

Journal:

Year:

1999

File:

PDF, 25 KB

1999

10

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

Imre Berente, Eszter Czinki, Gábor Náray-szabó

Journal:

Journal of Computational Chemistry

Year:

2007

Language:

english

File:

PDF, 276 KB

english, 2007

11

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

Gábor Náray-Szabó, György Kramer, Péter Nagy, Sándor Kugler

Journal:

Journal of Computational Chemistry

Year:

1987

Language:

english

File:

PDF, 631 KB

english, 1987

12

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

Giuliano Alagona, Caterina Ghio, Péter Nagy, Kálmán Simon, Gábor Náray-Szabo

Journal:

Journal of Computational Chemistry

Year:

1990

Language:

english

File:

PDF, 624 KB

english, 1990

13

NDDO fragment self-consistent field approximation for large electronic systems

György G. Ferenczy, Jean-Louis Rivail, Péter R. Surján, Gábor Náray-Szabó

Journal:

Journal of Computational Chemistry

Year:

1992

Language:

english

File:

PDF, 653 KB

english, 1992

14

Analysis of molecular recognition: Steric electrostatic and hydrophobic complementarity

Gábor Náray-Szabó

Journal:

Journal of Molecular Recognition

Year:

1993

Language:

english

File:

PDF, 656 KB

english, 1993

15

Bond orbital framework for rapid calculation of environmental effects on molecular potential surfaces

Gábor Náray-Szabó, Péter R. Surján

Journal:

Chemical Physics Letters

Year:

1983

Language:

english

File:

PDF, 280 KB

english, 1983

16

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

Klára Ösapay, Gábor Náray-Szabó

Journal:

Journal of Molecular Structure

Year:

1983

Language:

english

File:

PDF, 391 KB

english, 1983

17

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

János Angyan, Gábor Náray-Szabó

Journal:

Journal of Theoretical Biology

Year:

1983

Language:

english

File:

PDF, 454 KB

english, 1983

18

Designed nucleophilic attack based on molecular electrostatic potential

György M. Keserü, Mária Kajtár-Peredy, Gábor Náray-Szabó

Journal:

Tetrahedron Letters

Year:

1994

Language:

english

File:

PDF, 280 KB

english, 1994

19

Electrostatic catalysis in enzymes

Gábor Náray-Szabó

Journal:

Journal of Molecular Catalysis

Year:

1988

Language:

english

File:

PDF, 475 KB

english, 1988

20

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

Klara Osapay, Gabor Naray-Szabo

Journal:

Advances in Molecular Relaxation and Interaction Processes

Year:

1978

Language:

english

File:

PDF, 398 KB

english, 1978

21

Characterization of a novel acylaminoacyl peptidase with hexameric structure and endopeptidase activity

Zoltán Szeltner, András L. Kiss, Klarissza Domokos, Veronika Harmat, Gábor Náray-Szabó, László Polgár

Journal:

Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics

Year:

2009

Language:

english

File:

PDF, 312 KB

english, 2009

22

Homology modelling and protein structure based functional analysis of five cucumovirus coat proteins

Ákos Gellért, Katalin Salánki, Gábor Náray-Szabó, Ervin Balázs

Journal:

Journal of Molecular Graphics and Modelling

Year:

2006

Language:

english

File:

PDF, 725 KB

english, 2006

23

Computer modelling of enzyme reactions

Gábor Náray-Szabó, Imre Berente

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 236 KB

english, 2003

24

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

Fernando Bernardi, Andrea Bottoni, Marco De Vivo, Marco Garavelli, György Keserü, Gábor Náray-Szabó

Journal:

Chemical Physics Letters

Year:

2002

Language:

english

File:

PDF, 207 KB

english, 2002

25

Chemical fragmentation in quantum mechanical methods

Gábor Náray-Szabó

Journal:

Computers & Chemistry

Year:

2000

Language:

english

File:

PDF, 141 KB

english, 2000

26

Electrostatic complementarity in molecular associations

Gábor Náray-Szabó

Journal:

Journal of Molecular Graphics

Year:

1989

Language:

english

File:

PDF, 511 KB

english, 1989

27

Electrostatic complementarity in molecular associations

Gabór Náray-Szabó

Journal:

Journal of Molecular Graphics

Year:

1989

Language:

english

File:

PDF, 204 KB

english, 1989

28

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

Tı́mea Gérczei, György M Keserü, Gábor Náray-Szabó

Journal:

Journal of Molecular Graphics and Modelling

Year:

2000

Language:

english

File:

PDF, 1.59 MB

english, 2000

29

QSARs with Orthogonal Descriptors on Psychotomimetic Phenylalkylamines

Maria Mracec, Sorel Muresan, Mircea Mracec, Zeno Simon, Gábor Náray-Szabó

Journal:

Molecular Informatics

Year:

1997

Language:

english

File:

PDF, 500 KB

english, 1997

30

Predicting Anti-HIV-1 Activities of HEPT-analog Compounds by Using Support Vector Classification

Wencong Lu, Ning Dong, Gábor Náray-Szabó

Journal:

Molecular Informatics

Year:

2005

Language:

english

File:

PDF, 101 KB

english, 2005

31

Energy decomposition scheme for combined ab initio quantum mechanical / molecular mechanical methods

Imre Berente, Gábor Náray-Szabó

Journal:

International Journal of Quantum Chemistry

Year:

2005

Language:

english

File:

PDF, 121 KB

english, 2005

32

Conformational analysis by bond orbitals with delocalization corrections: Rotation of the ser-195 side chain in α-chymotrypsin

Peter R. Surján, Gábor Náray-Szabó, István Mayer

Journal:

International Journal of Quantum Chemistry

Year:

1982

Language:

english

File:

PDF, 423 KB

english, 1982

33

Unusually large electrostatic field effect of the buried aspartate in serine proteinases: Source of catalytic power

Gábor Náray-Szabó

Journal:

International Journal of Quantum Chemistry

Year:

1983

Language:

english

File:

PDF, 315 KB

english, 1983

34

Molecular electrostatic fields from bond fragments

Péter Nagy, János G. Ángyán, Gábor Náray-Szabó, Gustav Peinel

Journal:

International Journal of Quantum Chemistry

Year:

1987

Language:

english

File:

PDF, 576 KB

english, 1987

35

Electrostatics in computer-aided drug design

Gábor Náray-SzabÓ

Journal:

International Journal of Quantum Chemistry

Year:

1989

Language:

english

File:

PDF, 559 KB

english, 1989

36

Computational chemistry on a PC

Gábor Náray-Szabó, János G. Ángyán, Péter R. Surján, Zsolt Szalóczy, Klára Ösapay, István Kövesdi, István Kolossváry

Journal:

International Journal of Quantum Chemistry

Year:

1990

Language:

english

File:

PDF, 495 KB

english, 1990

37

Computational studies on aspartic proteases. I. Active-site protonation and hydration in the substrate-free crystalline state

László Turi, Gábor Náray-Szabó

Journal:

International Journal of Quantum Chemistry

Year:

1992

Language:

english

File:

PDF, 670 KB

english, 1992

38

Effect of hydration on the FH... NH3proton transfer reaction: Comparison of some quantum chemical approximations

János Ángyán, Gábor Náray-Szabó

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1983

Language:

english

File:

PDF, 150 KB

english, 1983

39

The molecular transform as a similarity measure

István Csorvássy, Lajos Tözsér, Levente Kárpáti, Gábor Náray-Szabó

Journal:

Journal of Mathematical Chemistry

Year:

1993

Language:

english

File:

PDF, 797 KB

english, 1993

40

Editorial foreword

Peter R. Surján, Gábor Náray-Szabó, Paul G. Mezey, Nenad Trinajstić

Journal:

Journal of Mathematical Chemistry

Year:

1992

Language:

english

File:

PDF, 129 KB

english, 1992

41

Quantum mechanical studies on the existence of a trigonal bipyramidal phosphorane intermediate in enzymatic phosphate ester hydrolysis

Imre Berente, Tamás Beke, Gábor Náray-Szabó

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2007

Language:

english

File:

PDF, 289 KB

english, 2007

42

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

Gábor Náray-Szabó

Journal:

JBIC Journal of Biological Inorganic Chemistry

Year:

1997

Language:

english

File:

PDF, 124 KB

english, 1997

43

Comparative redox and pKacalculations on cytochromec3from severalDesulfovibriospecies using continuum electrostatic methods

P. J. Martel, Cláudio M. Soares, António M. Baptista, M. Fuxreiter, Gábor Náray-Szabó, Ricardo O. Louro, Maria A. Carrondo

Journal:

JBIC Journal of Biological Inorganic Chemistry

Year:

1999

Language:

english

File:

PDF, 235 KB

english, 1999

44

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

Tamás Nusser, Tibor Balogh, Gábor Náray-Szabó

Journal:

Journal of Molecular Structure

Year:

1993

Language:

english

File:

PDF, 492 KB

english, 1993

45

Quantitative estimation of activities of mutant enzymes

Gábor Náray-Szabó

Journal:

Catalysis Letters

Year:

1989

Language:

english

File:

PDF, 269 KB

english, 1989

46

Book reviews

Gábor Náray-Szabó, L. I. Simándi, G. Horányi, T. M. Kirik, Gábor Náray-Szabó

Journal:

Reaction Kinetics, Mechanisms and Catalysis

Year:

1992

Language:

english

File:

PDF, 326 KB

english, 1992

47

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

Gábor Náray-Szabó, Jenö Nagy, Attila Bérces

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1989

Language:

english

File:

PDF, 673 KB

english, 1989

48

Molecular wavefunctions from chemical bonds: the fragment self-consistent field theory

Gábor Náray-Szabó, György G. Ferenczy

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1992

Language:

english

File:

PDF, 506 KB

english, 1992

49

Protein electrostatics on personal computers

György G. Ferenczy, János G. Ángyán, Tibor Koritsánszky, Jenö Nagy, Gábor Náray-Szabó

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1992

Language:

english

File:

PDF, 631 KB

english, 1992

50

Viewpoint 7 — the average molecular electrostatic field as a QSAR descriptor: Part 4. Hydrophobicity scales for amino acid residues

Gábor Náray-Szabó, Tibor Balogh

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1993

Language:

english

File:

PDF, 541 KB

english, 1993