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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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The carbonyl-lock mechanism underlying non-aromatic fluorescence in biological matter

Nature communications, 2023-11, Vol.14 (1), p.7325-7325, Article 7325

2023

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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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Evidence for a ferryl intermediate in a heme-based dioxygenase

Proceedings of the National Academy of Sciences - PNAS, 2009-10, Vol.106 (41), p.17371-17376

2009

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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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Mycobacterium tuberculosis DosS binds H2S through its Fe3+ heme iron to regulate the DosR dormancy regulon

Redox biology, 2022-06, Vol.52, p.102316-102316, Article 102316

2022

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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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Catalysis of Peroxide Reduction by Fast Reacting Protein Thiols

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

2019

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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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Role of PheE15 gate in ligand entry and nitric oxide detoxification function of mycobacterium tuberculosis truncated hemoglobin N

PloS one, 2012-11, Vol.7 (11), p.e49291

2012

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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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Following ligand migration pathways from picoseconds to milliseconds in type II truncated hemoglobin from Thermobifida fusca

PloS one, 2012-07, Vol.7 (7), p.e39884

2012

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Chemical Reactivity and Spectroscopy Explored From QM/MM Molecular Dynamics Simulations Using the LIO Code

Frontiers in chemistry, 2018-03, Vol.6, p.70-70

2018

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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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Acidity and nucleophilic reactivity of glutathione persulfide

The Journal of biological chemistry, 2020-11, Vol.295 (46), p.15466-15481

2020

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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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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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Role of Pre-A Motif in Nitric Oxide Scavenging by Truncated Hemoglobin, HbN, of Mycobacterium tuberculosis

The Journal of biological chemistry, 2009-05, Vol.284 (21), p.14457-14468

2009

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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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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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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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Aromatic–Aromatic Interactions in Proteins: Beyond the Dimer

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

The carbonyl-lock mechanism underlying non-aromatic fluorescence in biological matter

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

Evidence for a ferryl intermediate in a heme-based dioxygenase

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

Molecular Basis for the Substrate Stereoselectivity in Tryptophan Dioxygenase

Mycobacterium tuberculosis DosS binds H2S through its Fe3+ heme iron to regulate the DosR dormancy regulon

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

Catalysis of Peroxide Reduction by Fast Reacting Protein Thiols

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

Role of PheE15 gate in ligand entry and nitric oxide detoxification function of mycobacterium tuberculosis truncated hemoglobin N

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

Following ligand migration pathways from picoseconds to milliseconds in type II truncated hemoglobin from Thermobifida fusca

Chemical Reactivity and Spectroscopy Explored From QM/MM Molecular Dynamics Simulations Using the LIO Code

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

Acidity and nucleophilic reactivity of glutathione persulfide

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

Spectroscopy in Complex Environments from QM–MM Simulations

In Search of GABA A Receptor's Neurosteroid Binding Sites

Role of Pre-A Motif in Nitric Oxide Scavenging by Truncated Hemoglobin, HbN, of Mycobacterium tuberculosis

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

Nucleotide-dependent dynamics of the Dengue NS3 helicase

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

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