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Achievement of linear response for competitive bioaffinity assays of ligands: criteria of optimized interaction systems

RSC advances, 2016-01, Vol.6 (112), p.110858-110865

2016

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First Computational Evidence for a Catalytic Bridging Hydroxide Ion in a Phosphodiesterase Active Site

Journal of the American Chemical Society, 2001-03, Vol.123 (12), p.2835-2838

2001

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Mobility of the Active Site Bound Paraoxon and Sarin in Zinc-Phosphotriesterase by Molecular Dynamics Simulation and Quantum Chemical Calculation

Journal of the American Chemical Society, 2001-02, Vol.123 (5), p.817-826

2001

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Ionization Potential, Electron Affinity, Electronegativity, Hardness, and Electron Excitation Energy: Molecular Properties from Density Functional Theory Orbital Energies

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2003-05, Vol.107 (20), p.4184-4195

2003

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Hydration of the Fluoride Anion: Structures and Absolute Hydration Free Energy from First-Principles Electronic Structure Calculations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2004-03, Vol.108 (11), p.2020-2029

2004

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Absolute Hydration Free Energy of the Proton from First-Principles Electronic Structure Calculations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2001-12, Vol.105 (51), p.11534-11540

2001

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Computational Redesign of Human Butyrylcholinesterase for Anticocaine Medication

Proceedings of the National Academy of Sciences - PNAS, 2005-11, Vol.102 (46), p.16656-16661

2005

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How Can (−)-Epigallocatechin Gallate from Green Tea Prevent HIV-1 Infection? Mechanistic Insights from Computational Modeling and the Implication for Rational Design of Anti-HIV-1 Entry Inhibitors

The journal of physical chemistry. B, 2006-02, Vol.110 (6), p.2910-2917

2006

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Catalytic Mechanism and Energy Barriers for Butyrylcholinesterase-Catalyzed Hydrolysis of Cocaine

Biophysical journal, 2005-12, Vol.89 (6), p.3863-3872

2005

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Modeling Effects of Oxyanion Hole on the Ester Hydrolysis Catalyzed by Human Cholinesterases

The journal of physical chemistry. B, 2005-12, Vol.109 (48), p.23070-23076

2005

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Fundamental Reaction Mechanism for Cocaine Hydrolysis in Human Butyrylcholinesterase

Journal of the American Chemical Society, 2003-03, Vol.125 (9), p.2462-2474

2003

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First-Principles Determination of the Absolute Hydration Free Energy of the Hydroxide Ion

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2002-10, Vol.106 (42), p.9737-9744

2002

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Modeling evolution of hydrogen bonding and stabilization of transition states in the process of cocaine hydrolysis catalyzed by human butyrylcholinesterase

Proteins, structure, function, and bioinformatics, 2006-01, Vol.62 (1), p.99-110

2006

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A New, Self-Contained Asymptotic Correction Scheme To Exchange-Correlation Potentials for Time-Dependent Density Functional Theory

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2003-11, Vol.107 (47), p.10154-10158

2003

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First-principle studies of intermolecular and intramolecular catalysis of protonated cocaine

Journal of computational chemistry, 2005-07, Vol.26 (10), p.980-986

2005

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The Nature and Absolute Hydration Free Energy of the Solvated Electron in Water

The journal of physical chemistry. B, 2003-05, Vol.107 (18), p.4403-4417

2003

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Molecular Dynamics Simulation of Cocaine Binding with Human Butyrylcholinesterase and Its Mutants

The journal of physical chemistry. B, 2005-03, Vol.109 (10), p.4776-4782

2005

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Protein flexibility and conformational states of Leishmania antigen eIF-4A: identification of a novel plausible protein adjuvant using comparative genomics and molecular modeling

Journal of biomolecular structure & dynamics, 2013, Vol.31 (8), p.841-853

2013

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Molecular Basis of the Selectivity of the Immunoproteasome Catalytic Subunit LMP2-Specific Inhibitor Revealed by Molecular Modeling and Dynamics Simulations

The journal of physical chemistry. B, 2010-09, Vol.114 (38), p.12333-12339

2010

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Computational Design of a Human Butyrylcholinesterase Mutant for Accelerating Cocaine Hydrolysis Based on the Transition-State Simulation

Angewandte Chemie (International ed.), 2006-01, Vol.45 (4), p.653-657

2006

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Activity-Based Near-Infrared Fluorescent Probe for LMP7: A Chemical Proteomics Tool for the Immunoproteasome in Living Cells

Chembiochem : a European journal of chemical biology, 2012-09, Vol.13 (13), p.1899-1903

2012

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Achievement of linear response for competitive bioaffinity assays of ligands: criteria of optimized interaction systemsElectronic supplementary information (ESI) available. See DOI: 10.1039/c6ra06426d

2016-11

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Electrical Properties of Laser-Synthesized Aluminum Oxide-Tungsten Oxide Ceramics

Journal of the American Ceramic Society, 1998-09, Vol.81 (9), p.2443-2448

1998

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Theoretical Determination of Activation Free Energies for Alkaline Hydrolysis of Cyclic and Acyclic Phosphodiesters in Aqueous Solution

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2004-07, Vol.108 (30), p.6407-6413

2004

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Fundamental Reaction Pathways and Free-Energy Barriers for Ester Hydrolysis of Intracellular Second-Messenger 3‘,5‘-Cyclic Nucleotide

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2004-04, Vol.108 (17), p.3789-3797

2004

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Achievement of linear response for competitive bioaffinity assays of ligands: criteria of optimized interaction systems

First Computational Evidence for a Catalytic Bridging Hydroxide Ion in a Phosphodiesterase Active Site

Mobility of the Active Site Bound Paraoxon and Sarin in Zinc-Phosphotriesterase by Molecular Dynamics Simulation and Quantum Chemical Calculation

Ionization Potential, Electron Affinity, Electronegativity, Hardness, and Electron Excitation Energy: Molecular Properties from Density Functional Theory Orbital Energies

Hydration of the Fluoride Anion: Structures and Absolute Hydration Free Energy from First-Principles Electronic Structure Calculations

Absolute Hydration Free Energy of the Proton from First-Principles Electronic Structure Calculations

Computational Redesign of Human Butyrylcholinesterase for Anticocaine Medication

How Can (−)-Epigallocatechin Gallate from Green Tea Prevent HIV-1 Infection? Mechanistic Insights from Computational Modeling and the Implication for Rational Design of Anti-HIV-1 Entry Inhibitors

Catalytic Mechanism and Energy Barriers for Butyrylcholinesterase-Catalyzed Hydrolysis of Cocaine

Modeling Effects of Oxyanion Hole on the Ester Hydrolysis Catalyzed by Human Cholinesterases

Fundamental Reaction Mechanism for Cocaine Hydrolysis in Human Butyrylcholinesterase

First-Principles Determination of the Absolute Hydration Free Energy of the Hydroxide Ion

Modeling evolution of hydrogen bonding and stabilization of transition states in the process of cocaine hydrolysis catalyzed by human butyrylcholinesterase

A New, Self-Contained Asymptotic Correction Scheme To Exchange-Correlation Potentials for Time-Dependent Density Functional Theory

First-principle studies of intermolecular and intramolecular catalysis of protonated cocaine

The Nature and Absolute Hydration Free Energy of the Solvated Electron in Water

Molecular Dynamics Simulation of Cocaine Binding with Human Butyrylcholinesterase and Its Mutants

Protein flexibility and conformational states of Leishmania antigen eIF-4A: identification of a novel plausible protein adjuvant using comparative genomics and molecular modeling

Molecular Basis of the Selectivity of the Immunoproteasome Catalytic Subunit LMP2-Specific Inhibitor Revealed by Molecular Modeling and Dynamics Simulations

Computational Design of a Human Butyrylcholinesterase Mutant for Accelerating Cocaine Hydrolysis Based on the Transition-State Simulation

Activity-Based Near-Infrared Fluorescent Probe for LMP7: A Chemical Proteomics Tool for the Immunoproteasome in Living Cells

Achievement of linear response for competitive bioaffinity assays of ligands: criteria of optimized interaction systemsElectronic supplementary information (ESI) available. See DOI: 10.1039/c6ra06426d

Electrical Properties of Laser-Synthesized Aluminum Oxide-Tungsten Oxide Ceramics

Theoretical Determination of Activation Free Energies for Alkaline Hydrolysis of Cyclic and Acyclic Phosphodiesters in Aqueous Solution

Fundamental Reaction Pathways and Free-Energy Barriers for Ester Hydrolysis of Intracellular Second-Messenger 3‘,5‘-Cyclic Nucleotide

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