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Data Analysis WorkbeNch (DAWN)

Journal of synchrotron radiation, 2015-05, Vol.22 (3), p.853-858

2015

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A wavefunction model to chemical bonding

International journal of quantum chemistry, 2022-04, Vol.122 (8), p.n/a

2022

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Conservative evolution and industrial metabolism in Green Chemistry

Green chemistry : an international journal and green chemistry resource : GC, 2018-05, Vol.2 (1), p.2171-2191

2018

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

Journal of computational chemistry, 2007-09, Vol.28 (12), p.1936-1942

2007

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

Theoretical chemistry accounts, 2007-07, Vol.118 (1), p.129-134

2007

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Molecular Electrostatics

Chemical reviews, 1995-06, Vol.95 (4), p.829-847

1995

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Theoretical Aspects of Molecular Recognition

Croatica chemica acta, 2009-11, Vol.82 (1), p.277

2009

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

Journal of molecular graphics & modelling, 2006-03, Vol.24 (5), p.319-327

2006

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

International journal of quantum chemistry, 2005, Vol.104 (3), p.328-334

2005

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

Chemical physics letters, 2002-08, Vol.362 (1), p.1-7

2002

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Multicoordinate Driven Method for Approximating Enzymatic Reaction Paths: Automatic Definition of the Reaction Coordinate Using a Subset of Chemical Coordinates

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2006-01, Vol.110 (2), p.772-778

2006

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Quantum mechanical/molecular mechanical self-consistent Madelung potential method for treatment of polar molecular crystals

Journal of computational chemistry, 1998-01, Vol.19 (1), p.38-50

1998

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NDDO fragment self-consistent field approximation for large electronic systems

Journal of computational chemistry, 1992-09, Vol.13 (7), p.830-837

1992

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

Acta crystallographica. Section D, Biological crystallography., 1998-11, Vol.54 (6-2), p.1414-1415

1998

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Quantum mechanical study of the hydride shift step in the xylose isomerase catalytic reaction with the fragment self-consistent field method

International journal of quantum chemistry, 1999, Vol.75 (3), p.215-222

1999

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Comparative redox and pKa calculations on cytochrome c3 from several Desulfovibrio species using continuum electrostatic methods

Journal of biological inorganic chemistry, 1999-02, Vol.4 (1), p.73-86

1999

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

Journal of biological inorganic chemistry, 1997-02, Vol.2 (1), p.135-138

Náray-Szabó, Gábor

1997

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

QSAR & combinatorial science, 2005-11, Vol.24 (9), p.1021-1025

2005

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Quantum chemical calculation of the enzyme-ligand interaction energy for trypsin inhibition by benzamidines

Journal of the American Chemical Society, 1984-08, Vol.106 (16), p.4584-4589

Naray-Szabo, Gabor

1984

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Electrostatic Effect on Electron Transfer at the Active Site of Heme Peroxidases: A Comparative Molecular Orbital Study on Cytochrome C Peroxidase and Ascorbate Peroxidase

The journal of physical chemistry. B, 1999-01, Vol.103 (1), p.227-233

1999

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

International journal of quantum chemistry, 1983-02, Vol.23 (2), p.723-728

Náray-Szabó, Gábor

1983

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Noncovalent structural models for the Asp-His dyad in the active site of serine proteases and for solid-state switching of protonation states: crystal structure of the associates of 1,1'-binaphthyl-2,2'-dicarboxylic acid with imidazole in dihydrated and in anhydrous forms

Journal of the American Chemical Society, 1986-03, Vol.108 (6), p.1275-1281

1986

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Electrostatic complementarity in molecular associations

Journal of molecular graphics, 1989-06, Vol.7 (2), p.76-81

Náray-Szabó, Gábor

1989

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

Journal of computational chemistry, 1987-06, Vol.8 (4), p.555-561

1987

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Molecular electrostatic fields from bond fragments

International journal of quantum chemistry, 1987-06, Vol.31 (6), p.927-939

1987

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Data Analysis WorkbeNch (DAWN)

A wavefunction model to chemical bonding

Conservative evolution and industrial metabolism in Green Chemistry

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

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

Molecular Electrostatics

Theoretical Aspects of Molecular Recognition

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

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

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

Multicoordinate Driven Method for Approximating Enzymatic Reaction Paths: Automatic Definition of the Reaction Coordinate Using a Subset of Chemical Coordinates

Quantum mechanical/molecular mechanical self-consistent Madelung potential method for treatment of polar molecular crystals

NDDO fragment self-consistent field approximation for large electronic systems

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

Quantum mechanical study of the hydride shift step in the xylose isomerase catalytic reaction with the fragment self-consistent field method

Comparative redox and pKa calculations on cytochrome c3 from several Desulfovibrio species using continuum electrostatic methods

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

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

Quantum chemical calculation of the enzyme-ligand interaction energy for trypsin inhibition by benzamidines

Electrostatic Effect on Electron Transfer at the Active Site of Heme Peroxidases: A Comparative Molecular Orbital Study on Cytochrome C Peroxidase and Ascorbate Peroxidase

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

Noncovalent structural models for the Asp-His dyad in the active site of serine proteases and for solid-state switching of protonation states: crystal structure of the associates of 1,1'-binaphthyl-2,2'-dicarboxylic acid with imidazole in dihydrated and in anhydrous forms

Electrostatic complementarity in molecular associations

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

Molecular electrostatic fields from bond fragments

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