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Atomic Levers Control Pyranose Ring Conformations

Proceedings of the National Academy of Sciences - PNAS, 1999-07, Vol.96 (14), p.7894-7898

1999

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Heterodimeric Tacrine-Based Acetylcholinesterase Inhibitors: Investigating Ligand−Peripheral Site Interactions

Journal of medicinal chemistry, 1999-10, Vol.42 (20), p.4225-4231

1999

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Methamphetamine-Induced Dopaminergic Neurotoxicity: Role of Peroxynitrite and Neuroprotective Role of Antioxidants and Peroxynitrite Decomposition Catalysts

Annals of the New York Academy of Sciences, 2001-06, Vol.939 (1), p.366-380

2001

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Structure and vibrational spectra of carbon clusters Cn (n = 2–10, 12, 14, 16, 18) using density functional theory including exact exchange contributions

Chemical physics letters, 1995-09, Vol.242 (6), p.570-579

1995

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Novel Stable Configurations and Tautomers of the Neutral and Deprotonated Hydroxamic Acids Predicted from High-Level ab Initio Calculations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1999-10, Vol.103 (41), p.8346-8350

1999

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Structure and relative energetics of C2n+1 (n = 2−7) carbon clusters using coupled cluster and hybrid density functional methods

Chemical physics letters, 1996-04, Vol.252 (1-2), p.9-18

1996

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Zinc's Affect on Proton Transfer between Imidazole and Acetate Predicted by ab Initio Calculations

The journal of physical chemistry. B, 2000-07, Vol.104 (28), p.6662-6667

2000

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Successful molecular dynamics simulation of the zinc-bound farnesyltransferase using the cationic dummy atom approach

Protein science, 2000-10, Vol.9 (10), p.1857-1865

2000

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Predicted Michaelis-Menten Complexes of Cocaine-Butyrylcholinesterase

The Journal of biological chemistry, 2001-03, Vol.276 (12), p.9330-9336

2001

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Structure and Vibrational Spectrum of Some Polycyclic Aromatic Compounds Studied by Density Functional Theory. 1. Naphthalene, Azulene, Phenanthrene, and Anthracene

Journal of physical chemistry (1952), 1996-09, Vol.100 (38), p.15358-15367

1996

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Predicted Michaelis-Menten complexes of cocaine-butyrylcholinesterase. Engineering effective butyrylcholinesterase mutants for cocaine detoxication

The Journal of biological chemistry, 2001-03, Vol.276 (12), p.9330

2001

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Structure and vibrational spectra of carbon clusters C n ( n = 2–10, 12, 14, 16, 18) using density functional theory including exact exchange contributions

Chemical physics letters, 1995-09, Vol.242 (6), p.570-579

1995

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Proton Dissociation Energies of Zinc-Coordinated Hydroxamic Acids and Their Relative Affinities for Zinc: Insight into Design of Inhibitors of Zinc-Containing Proteinases

The journal of physical chemistry. B, 2000-07, Vol.104 (27), p.6499-6504

2000

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Prediction of organophosphorus acetylcholinesterase inhibition using three-dimensional quantitative structure-activity relationship (3D-QSAR) methods

Toxicological sciences, 2001-10, Vol.63 (2), p.223-232

2001

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Basis set convergence and performance of density functional theory including exact exchange contributions for geometries and harmonic frequencies

Molecular physics, 1995-12, Vol.86 (6), p.1437-1450

1995

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On the structure and vibrational frequencies of C20

Chemical physics letters, 1996-01, Vol.248 (5-6), p.345-352

1996

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On the structure and vibrational frequencies of C 20

Chemical physics letters, 1996-01, Vol.248 (5), p.345-352

1996

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On the structure and vibrational frequencies of C24

Chemical physics letters, 1996-06, Vol.255 (1-3), p.7-14

1996

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On the structure and vibrational frequencies of C 24

Chemical physics letters, 1996-06, Vol.255 (1), p.7-14

1996

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Structure and vibrations of BnNn (n = 3–10)

Chemical physics letters, 1996-01, Vol.248 (1-2), p.95-101

1996

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Ab Initio Calculations of Proton Dissociation Energies of Zinc Ligands: Hypothesis of Imidazolate as Zinc Ligand in Proteins

The journal of physical chemistry. B, 1999-10, Vol.103 (41), p.8773-8779

1999

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Structure and Vibrations of the C 2 P and CNP Radicals and Their Cations Using Density Functional and Coupled Cluster Theories

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1997-10, Vol.101 (44), p.8319-8326

1997

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Structures and thermochemistry of B3N3 and B4N4

Chemical physics letters, 1995-01, Vol.232 (3), p.289-294

1995

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Protonation States of the Chromophore of Denatured Green Fluorescent Proteins Predicted by ab Initio Calculations

Journal of the American Chemical Society, 2000-11, Vol.122 (46), p.11411-11415

2000

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Structure and relative energetics of C 2 n+1 ( n = 2−7) carbon clusters using coupled cluster and hybrid density functional methods

Chemical physics letters, 1996, Vol.252 (1), p.9-18

1996

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Atomic Levers Control Pyranose Ring Conformations

Heterodimeric Tacrine-Based Acetylcholinesterase Inhibitors: Investigating Ligand−Peripheral Site Interactions

Methamphetamine-Induced Dopaminergic Neurotoxicity: Role of Peroxynitrite and Neuroprotective Role of Antioxidants and Peroxynitrite Decomposition Catalysts

Structure and vibrational spectra of carbon clusters Cn (n = 2–10, 12, 14, 16, 18) using density functional theory including exact exchange contributions

Novel Stable Configurations and Tautomers of the Neutral and Deprotonated Hydroxamic Acids Predicted from High-Level ab Initio Calculations

Structure and relative energetics of C2n+1 (n = 2−7) carbon clusters using coupled cluster and hybrid density functional methods

Zinc's Affect on Proton Transfer between Imidazole and Acetate Predicted by ab Initio Calculations

Successful molecular dynamics simulation of the zinc-bound farnesyltransferase using the cationic dummy atom approach

Predicted Michaelis-Menten Complexes of Cocaine-Butyrylcholinesterase

Structure and Vibrational Spectrum of Some Polycyclic Aromatic Compounds Studied by Density Functional Theory. 1. Naphthalene, Azulene, Phenanthrene, and Anthracene

Predicted Michaelis-Menten complexes of cocaine-butyrylcholinesterase. Engineering effective butyrylcholinesterase mutants for cocaine detoxication

Structure and vibrational spectra of carbon clusters C n ( n = 2–10, 12, 14, 16, 18) using density functional theory including exact exchange contributions

Proton Dissociation Energies of Zinc-Coordinated Hydroxamic Acids and Their Relative Affinities for Zinc: Insight into Design of Inhibitors of Zinc-Containing Proteinases

Prediction of organophosphorus acetylcholinesterase inhibition using three-dimensional quantitative structure-activity relationship (3D-QSAR) methods

Basis set convergence and performance of density functional theory including exact exchange contributions for geometries and harmonic frequencies

On the structure and vibrational frequencies of C20

On the structure and vibrational frequencies of C 20

On the structure and vibrational frequencies of C24

On the structure and vibrational frequencies of C 24

Structure and vibrations of BnNn (n = 3–10)

Ab Initio Calculations of Proton Dissociation Energies of Zinc Ligands: Hypothesis of Imidazolate as Zinc Ligand in Proteins

Structure and Vibrations of the C 2 P and CNP Radicals and Their Cations Using Density Functional and Coupled Cluster Theories

Structures and thermochemistry of B3N3 and B4N4

Protonation States of the Chromophore of Denatured Green Fluorescent Proteins Predicted by ab Initio Calculations

Structure and relative energetics of C 2 n+1 ( n = 2−7) carbon clusters using coupled cluster and hybrid density functional methods

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