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BindingDB in 2015: A public database for medicinal chemistry, computational chemistry and systems pharmacology

Nucleic acids research, 2016-01, Vol.44 (D1), p.D1045

2016

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Structural, Spectroscopic, and Redox Consequences of a Central Ligand in the FeMoco of Nitrogenase: A Density Functional Theoretical Study

Journal of the American Chemical Society, 2003-07, Vol.125 (27), p.8377-8383

2003

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Short range photoinduced electron transfer in proteins: QM-MM simulations of tryptophan and flavin fluorescence quenching in proteins

Chemical physics, 2006-07, Vol.326 (1), p.230-239

2006

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Active Site Structure of Class I Ribonucleotide Reductase Intermediate X: A Density Functional Theory Analysis of Structure, Energetics, and Spectroscopy

Journal of the American Chemical Society, 2005-11, Vol.127 (45), p.15778-15790

2005

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Ionization Potentials of Fluoroindoles and the Origin of Nonexponential Tryptophan Fluorescence Decay in Proteins

Journal of the American Chemical Society, 2005-03, Vol.127 (11), p.4104-4113

2005

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Symmetry and Bonding in Metalloporphyrins. A Modern Implementation for the Bonding Analyses of Five- and Six-Coordinate High-Spin Iron(III)−Porphyrin Complexes through Density Functional Calculation and NMR Spectroscopy

Journal of the American Chemical Society, 2003-06, Vol.125 (22), p.6774-6783

2003

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A Structural Model for the High-Valent Intermediate Q of Methane Monooxygenase from Broken-Symmetry Density Functional and Electrostatics Calculations

Journal of the American Chemical Society, 2002-05, Vol.124 (20), p.5890-5894

2002

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A Theoretical Study of the UV/Visible Absorption and Emission Solvatochromic Properties of Solvent-Sensitive Dyes

Chemphyschem, 2003-10, Vol.4 (10), p.1084-1094

2003

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DFT Calculations of Isomer Shifts and Quadrupole Splitting Parameters in Synthetic Iron−Oxo Complexes: Applications to Methane Monooxygenase and Ribonucleotide Reductase

Inorganic chemistry, 2003-08, Vol.42 (17), p.5244-5251

2003

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Public Domain Databases for Medicinal Chemistry

Journal of medicinal chemistry, 2012-08, Vol.55 (16), p.6987-7002

2012

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Density Functional Studies of the Ground- and Excited-State Potential-Energy Curves of Stilbene cis-trans Isomerization

Chemphyschem, 2002-02, Vol.3 (2), p.167-178

2002

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BindingDB: a web-accessible database of experimentally determined protein-ligand binding affinities

Nucleic acids research, 2007-01, Vol.35 (Database issue), p.D198

2007

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Density Functional Vertical Self-Consistent Reaction Field Theory for Solvatochromism Studies of Solvent-Sensitive Dyes

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2004-04, Vol.108 (16), p.3545-3555

2004

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Density Functional Study of the Mechanism of a Tyrosine Phosphatase: I. Intermediate Formation

Journal of the American Chemical Society, 2002-08, Vol.124 (34), p.10225-10235

2002

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On the Role of the Conserved Aspartate in the Hydrolysis of the Phosphocysteine Intermediate of the Low Molecular Weight Tyrosine Phosphatase

Journal of the American Chemical Society, 2004-10, Vol.126 (39), p.12677-12684

2004

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Quantitative Prediction of Fluorescence Quantum Yields for Tryptophan in Proteins

The journal of physical chemistry. B, 2004-04, Vol.108 (14), p.4248-4259

2004

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DFT calculations of 57Fe Mössbauer isomer shifts and quadrupole splittings for iron complexes in polar dielectric media: Applications to methane monooxygenase and ribonucleotide reductase

Journal of computational chemistry, 2006-09, Vol.27 (12), p.1292-1306

2006

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Use of Broken-Symmetry Density Functional Theory To Characterize the IspH Oxidized State: Implications for IspH Mechanism and Inhibition

Journal of chemical theory and computation, 2014-09, Vol.10 (9), p.3871-3884

2014

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BindingDB: A Protein-Ligand Database for Drug Discovery

Biophysical journal, 2012-01, Vol.102 (3), p.61a-61a

2012

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FeMo Cofactor of Nitrogenase: A Density Functional Study of States M N , M OX , M R , and M I

Journal of the American Chemical Society, 2001-12, Vol.123 (49), p.12392-12410

2001

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FeMo Cofactor of Nitrogenase: A Density Functional Study of States MN, MOX, MR, and MI

Journal of the American Chemical Society, 2001-12, Vol.123 (49), p.12392-12410

2001

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Insights into properties and energetics of iron–sulfur proteins from simple clusters to nitrogenase

Current Opinion in Chemical Biology, 2002-04, Vol.6 (2), p.259-273

2002

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Density Functional Theory Study of Fe(IV) d−d Optical Transitions in Active-Site Models of Class I Ribonucleotide Reductase Intermediate X with Vertical Self-Consistent Reaction Field Methods

Inorganic chemistry, 2006-10, Vol.45 (21), p.8533-8542

2006

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Experimental and DFT Studies: Novel Structural Modifications Greatly Enhance the Solvent Sensitivity of Live Cell Imaging Dyes

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2007-10, Vol.111 (42), p.10849-10860

2007

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Seven clues to the origin and structure of class-I ribonucleotide reductase intermediate X

Journal of inorganic biochemistry, 2006-04, Vol.100 (4), p.771-779

2006

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BindingDB in 2015: A public database for medicinal chemistry, computational chemistry and systems pharmacology

Structural, Spectroscopic, and Redox Consequences of a Central Ligand in the FeMoco of Nitrogenase: A Density Functional Theoretical Study

Short range photoinduced electron transfer in proteins: QM-MM simulations of tryptophan and flavin fluorescence quenching in proteins

Active Site Structure of Class I Ribonucleotide Reductase Intermediate X: A Density Functional Theory Analysis of Structure, Energetics, and Spectroscopy

Ionization Potentials of Fluoroindoles and the Origin of Nonexponential Tryptophan Fluorescence Decay in Proteins

Symmetry and Bonding in Metalloporphyrins. A Modern Implementation for the Bonding Analyses of Five- and Six-Coordinate High-Spin Iron(III)−Porphyrin Complexes through Density Functional Calculation and NMR Spectroscopy

A Structural Model for the High-Valent Intermediate Q of Methane Monooxygenase from Broken-Symmetry Density Functional and Electrostatics Calculations

A Theoretical Study of the UV/Visible Absorption and Emission Solvatochromic Properties of Solvent-Sensitive Dyes

DFT Calculations of Isomer Shifts and Quadrupole Splitting Parameters in Synthetic Iron−Oxo Complexes: Applications to Methane Monooxygenase and Ribonucleotide Reductase

Public Domain Databases for Medicinal Chemistry

Density Functional Studies of the Ground- and Excited-State Potential-Energy Curves of Stilbene cis-trans Isomerization

BindingDB: a web-accessible database of experimentally determined protein-ligand binding affinities

Density Functional Vertical Self-Consistent Reaction Field Theory for Solvatochromism Studies of Solvent-Sensitive Dyes

Density Functional Study of the Mechanism of a Tyrosine Phosphatase: I. Intermediate Formation

On the Role of the Conserved Aspartate in the Hydrolysis of the Phosphocysteine Intermediate of the Low Molecular Weight Tyrosine Phosphatase

Quantitative Prediction of Fluorescence Quantum Yields for Tryptophan in Proteins

DFT calculations of 57Fe Mössbauer isomer shifts and quadrupole splittings for iron complexes in polar dielectric media: Applications to methane monooxygenase and ribonucleotide reductase

Use of Broken-Symmetry Density Functional Theory To Characterize the IspH Oxidized State: Implications for IspH Mechanism and Inhibition

BindingDB: A Protein-Ligand Database for Drug Discovery

FeMo Cofactor of Nitrogenase: A Density Functional Study of States M N , M OX , M R , and M I

FeMo Cofactor of Nitrogenase: A Density Functional Study of States MN, MOX, MR, and MI

Insights into properties and energetics of iron–sulfur proteins from simple clusters to nitrogenase

Density Functional Theory Study of Fe(IV) d−d Optical Transitions in Active-Site Models of Class I Ribonucleotide Reductase Intermediate X with Vertical Self-Consistent Reaction Field Methods

Experimental and DFT Studies: Novel Structural Modifications Greatly Enhance the Solvent Sensitivity of Live Cell Imaging Dyes

Seven clues to the origin and structure of class-I ribonucleotide reductase intermediate X

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