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Aromatic–Aromatic Interactions in Proteins: Beyond the Dimer

Journal of chemical information and modeling, 2011-07, Vol.51 (7), p.1623-1633

2011

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When Galectins Recognize Glycans: From Biochemistry to Physiology and Back Again

Biochemistry (Easton), 2011-09, Vol.50 (37), p.7842-7857

2011

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Inhibitory effect of quercetin on matrix metalloproteinase 9 activity Molecular mechanism and structure–activity relationship of the flavonoid–enzyme interaction

European journal of pharmacology, 2010-10, Vol.644 (1-3), p.138-145

2010

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Complete Reaction Mechanism of Indoleamine 2,3-Dioxygenase as Revealed by QM/MM Simulations

The journal of physical chemistry. B, 2012-02, Vol.116 (4), p.1401-1413

2012

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The Catalytic Mechanism of Peptidylglycine α-Hydroxylating Monooxygenase Investigated by Computer Simulation

Journal of the American Chemical Society, 2006-10, Vol.128 (39), p.12817-12828

2006

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Molecular Basis for the Substrate Stereoselectivity in Tryptophan Dioxygenase

Biochemistry (Easton), 2011-12, Vol.50 (50), p.10910-10918

2011

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Conformational States of 2′‑C‑Methylpyrimidine Nucleosides in Single and Double Nucleic Acid Stranded Structures

The journal of physical chemistry. B, 2013-01, Vol.117 (1), p.57-69

2013

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An Integrated Computational Analysis of the Structure, Dynamics, and Ligand Binding Interactions of the Human Galectin Network

Journal of chemical information and modeling, 2011-08, Vol.51 (8), p.1918-1930

2011

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Catalysis of Peroxide Reduction by Fast Reacting Protein Thiols

Chemical reviews, 2019-10, Vol.119 (19), p.10829

2019

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Molecular Basis for the Electric Field Modulation of Cytochrome c Structure and Function

Journal of the American Chemical Society, 2009-11, Vol.131 (44), p.16248-16256

2009

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A Microscopic Study of the Deoxyhemoglobin-Catalyzed Generation of Nitric Oxide from Nitrite Anion

Biochemistry (Easton), 2008-09, Vol.47 (37), p.9793-9802

2008

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Substrate stereo-specificity in tryptophan dioxygenase and indoleamine 2,3-dioxygenase

Proteins, structure, function, and bioinformatics, 2010-11, Vol.78 (14), p.2961-2972

2010

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3-Nitrotyrosine and related derivatives in proteins: precursors, radical intermediates and impact in function

Essays in biochemistry, 2020-02, Vol.64 (1), p.111-133

2020

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first step of the dioxygenation reaction carried out by tryptophan dioxygenase and indoleamine 2,3-dioxygenase as revealed by quantum mechanical/molecular mechanical studies

Journal of biological inorganic chemistry, 2010-08, Vol.15 (6), p.811-823

2010

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Spectroscopy in Complex Environments from QM–MM Simulations

Chemical reviews, 2018-04, Vol.118 (7), p.4071-4113

2018

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In Search of GABA A Receptor's Neurosteroid Binding Sites

Journal of medicinal chemistry, 2019-06, Vol.62 (11), p.5250

2019

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Nucleotide-dependent dynamics of the Dengue NS3 helicase

Biochimica et biophysica acta. Proteins and proteomics, 2020-08, Vol.1868 (8), p.140441, Article 140441

2020

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Mechanism of Peroxynitrite Interaction with Ferric M. tuberculosis Nitrobindin: A Computational Study

Inorganic chemistry, 2024-05, Vol.63 (21), p.9907-9918

2024

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Theoretical Study of the Truncated Hemoglobin HbN: Exploring the Molecular Basis of the NO Detoxification Mechanism

Journal of the American Chemical Society, 2005-03, Vol.127 (12), p.4433-4444

2005

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In Search of GABAA Receptor's Neurosteroid Binding Sites

Journal of medicinal chemistry, 2019-06, Vol.62 (11), p.5250-5260

2019

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Unraveling the molecular basis for ligand binding in truncated hemoglobins: The trHbO Bacillus subtilis case

Proteins, structure, function, and bioinformatics, 2010-03, Vol.78 (4), p.962-970

2010

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Novel Lennard-Jones Parameters for Cysteine and Selenocysteine in the AMBER Force Field

Journal of chemical information and modeling, 2023-01, Vol.63 (2), p.595-604

2023

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Minimum Free Energy Pathways of Reactive Processes with Nudged Elastic Bands

Journal of chemical theory and computation, 2023-09, Vol.19 (18), p.6273-6293

2023

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Dynamical Regulation of Ligand Migration by a Gate-Opening Molecular Switch in Truncated Hemoglobin-N from Mycobacterium tuberculosis

Journal of the American Chemical Society, 2007-05, Vol.129 (21), p.6782-6788

2007

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Reactivity of Inorganic Sulfide Species toward a Heme Protein Model

Inorganic chemistry, 2015-01, Vol.54 (2), p.527-533

2015

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Aromatic–Aromatic Interactions in Proteins: Beyond the Dimer

When Galectins Recognize Glycans: From Biochemistry to Physiology and Back Again

Inhibitory effect of quercetin on matrix metalloproteinase 9 activity Molecular mechanism and structure–activity relationship of the flavonoid–enzyme interaction

Complete Reaction Mechanism of Indoleamine 2,3-Dioxygenase as Revealed by QM/MM Simulations

The Catalytic Mechanism of Peptidylglycine α-Hydroxylating Monooxygenase Investigated by Computer Simulation

Molecular Basis for the Substrate Stereoselectivity in Tryptophan Dioxygenase

Conformational States of 2′‑C‑Methylpyrimidine Nucleosides in Single and Double Nucleic Acid Stranded Structures

An Integrated Computational Analysis of the Structure, Dynamics, and Ligand Binding Interactions of the Human Galectin Network

Catalysis of Peroxide Reduction by Fast Reacting Protein Thiols

Molecular Basis for the Electric Field Modulation of Cytochrome c Structure and Function

A Microscopic Study of the Deoxyhemoglobin-Catalyzed Generation of Nitric Oxide from Nitrite Anion

Substrate stereo-specificity in tryptophan dioxygenase and indoleamine 2,3-dioxygenase

3-Nitrotyrosine and related derivatives in proteins: precursors, radical intermediates and impact in function

first step of the dioxygenation reaction carried out by tryptophan dioxygenase and indoleamine 2,3-dioxygenase as revealed by quantum mechanical/molecular mechanical studies

Spectroscopy in Complex Environments from QM–MM Simulations

In Search of GABA A Receptor's Neurosteroid Binding Sites

Nucleotide-dependent dynamics of the Dengue NS3 helicase

Mechanism of Peroxynitrite Interaction with Ferric M. tuberculosis Nitrobindin: A Computational Study

Theoretical Study of the Truncated Hemoglobin HbN: Exploring the Molecular Basis of the NO Detoxification Mechanism

In Search of GABAA Receptor's Neurosteroid Binding Sites

Unraveling the molecular basis for ligand binding in truncated hemoglobins: The trHbO Bacillus subtilis case

Novel Lennard-Jones Parameters for Cysteine and Selenocysteine in the AMBER Force Field

Minimum Free Energy Pathways of Reactive Processes with Nudged Elastic Bands

Dynamical Regulation of Ligand Migration by a Gate-Opening Molecular Switch in Truncated Hemoglobin-N from Mycobacterium tuberculosis

Reactivity of Inorganic Sulfide Species toward a Heme Protein Model

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