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Hydrogen bonds: relation between lengths and electron densities at bond critical points

The European physical journal. D, Atomic, molecular, and optical physics, 2006-02, Vol.37 (2), p.217-222

2006

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Global Kinase Screening. Applications of Frontal Affinity Chromatography Coupled to Mass Spectrometry in Drug Discovery

Analytical chemistry (Washington), 2005-03, Vol.77 (5), p.1268-1274

2005

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Frontal Affinity Chromatography with MS Detection of EphB2 Tyrosine Kinase Receptor. 2. Identification of Small-Molecule Inhibitors via Coupling with Virtual Screening

Journal of medicinal chemistry, 2005-05, Vol.48 (9), p.3221-3230

2005

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α- and 310-Helix Interconversion: A Quantum-Chemical Study on Polyalanine Systems in the Gas Phase and in Aqueous Solvent

Journal of the American Chemical Society, 2001-06, Vol.123 (25), p.6054-6060

2001

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alpha- and 3(10)-helix interconversion: a quantum-chemical study on polyalanine systems in the gas phase and in aqueous solvent

Journal of the American Chemical Society, 2001-06, Vol.123 (25), p.6054-6060

2001

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Frontal Affinity Chromatography with MS Detection of EphB2 Tyrosine Kinase Receptor. 1. Comparison with Conventional ELISA

Journal of medicinal chemistry, 2004-10, Vol.47 (21), p.5094-5100

2004

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Chiral Molecules with Achiral Excited States: A Computational Study of 1,3-Dimethylallene

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2001-10, Vol.105 (41), p.9509-9517

2001

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Computational support for the `double activation' mechanism of macrolide ring closure

Journal of molecular structure. Theochem, 1999-02, Vol.459 (1), p.273-286

Deretey, E

1999

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BHB: A Simple Knowledge-Based Scoring Function to Improve the Efficiency of Database Screening

Journal of Chemical Information and Computer Sciences, 2003-07, Vol.43 (4), p.1316-1327

2003

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Hydrogen bonds : relation between lengths and electron densities at bond critical points

The European physical journal. D, Atomic, molecular, and optical physics, 2005, Vol.37 (2), p.217-222

2005

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Stabilities for the eight isomeric forms of the steroid skeleton (perhydrocyclopentanophenanthrene)

Journal of molecular structure. Theochem, 2000-05, Vol.503 (1), p.97-111

2000

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Peptide and protein folding

Journal of molecular structure. Theochem, 2001-03, Vol.537 (1), p.319-361

2001

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Structural analysis of flavonoids with anti-HIV activity

Journal of molecular structure. Theochem, 2000-06, Vol.504 (1), p.171-179

2000

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Antisense homology boxes coincide with the "hot spot" regions predicted by resonant recognition theory

Proceedings of the 2nd International Conference on Bioelectromagnetism (Cat. No.98TH8269), 1998, p.67-68

1998

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Conformational analysis of the simplest chiral pseudo-peptide and selected derivatives

Journal of molecular structure. Theochem, 2000-05, Vol.503 (1), p.81-96

2000

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Ab initio conformational analysis of flavone and related compounds

Journal of molecular structure. Theochem, 2000-06, Vol.504 (1), p.77-103

2000

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Prospects in computational molecular medicine: a millennial mega-project on peptide folding

Journal of molecular structure. Theochem, 2000-04, Vol.500 (1-3), p.5-58

2000

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Multiconformational Minimal Steric Difference. Structure-Acetylcholinesterase Hydrolysis Rates Relations for Acetic Acid Esters

Quantitative structure-activity relationships, 1993, Vol.12 (4), p.367-372

1993

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Will ab initio and DFT drug design be practical in the 21st Century?

Journal of molecular structure. Theochem, 1999-11, Vol.492 (1-3), p.1-18

1999

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Will ab initio and DFT drug design be practical in the 21st Century?: A case study involving a structural analysis of the β 2-adrenergic G-protein coupled receptor

Journal of molecular structure. Theochem, 1999, Vol.492 (1), p.1-18

1999

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Cluster conformational analysis of a seco acid used in Woodward's total synthesis of erythromycin A

Journal of molecular structure. Theochem, 1997-06, Vol.398, p.229-236

1997

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Rapid Prediction of Human Intestinal Absorption

Quantitative structure-activity relationships, 2002-11, Vol.21 (5), p.493-506

2002

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Hydrogen bonds: relation between lengths and electron densities at bond critical points

Global Kinase Screening. Applications of Frontal Affinity Chromatography Coupled to Mass Spectrometry in Drug Discovery

Frontal Affinity Chromatography with MS Detection of EphB2 Tyrosine Kinase Receptor. 2. Identification of Small-Molecule Inhibitors via Coupling with Virtual Screening

α- and 310-Helix Interconversion: A Quantum-Chemical Study on Polyalanine Systems in the Gas Phase and in Aqueous Solvent

alpha- and 3(10)-helix interconversion: a quantum-chemical study on polyalanine systems in the gas phase and in aqueous solvent

Frontal Affinity Chromatography with MS Detection of EphB2 Tyrosine Kinase Receptor. 1. Comparison with Conventional ELISA

Chiral Molecules with Achiral Excited States: A Computational Study of 1,3-Dimethylallene

Computational support for the `double activation' mechanism of macrolide ring closure

BHB: A Simple Knowledge-Based Scoring Function to Improve the Efficiency of Database Screening

Hydrogen bonds : relation between lengths and electron densities at bond critical points

Stabilities for the eight isomeric forms of the steroid skeleton (perhydrocyclopentanophenanthrene)

Peptide and protein folding

Structural analysis of flavonoids with anti-HIV activity

Antisense homology boxes coincide with the "hot spot" regions predicted by resonant recognition theory

Conformational analysis of the simplest chiral pseudo-peptide and selected derivatives

Ab initio conformational analysis of flavone and related compounds

Prospects in computational molecular medicine: a millennial mega-project on peptide folding

Multiconformational Minimal Steric Difference. Structure-Acetylcholinesterase Hydrolysis Rates Relations for Acetic Acid Esters

Will ab initio and DFT drug design be practical in the 21st Century?

Will ab initio and DFT drug design be practical in the 21st Century?: A case study involving a structural analysis of the β 2-adrenergic G-protein coupled receptor

Cluster conformational analysis of a seco acid used in Woodward's total synthesis of erythromycin A

Rapid Prediction of Human Intestinal Absorption

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