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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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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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Catalysis of Peroxide Reduction by Fast Reacting Protein Thiols

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

2019

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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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Spectroscopy in Complex Environments from QM–MM Simulations

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

2018

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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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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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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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pH-Dependent Conformational Changes in Proteins and Their Effect on Experimental pKas: The Case of Nitrophorin 4

PLoS computational biology, 2012-11, Vol.8 (11), p.e1002761

2012

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Binding mechanism of disulfide species to ferric hemeproteins: The case of metmyoglobin

Journal of inorganic biochemistry, 2023-10, Vol.247, p.112313-112313, Article 112313

2023

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Disulfides form persulfides at alkaline pH leading to potential overestimations in the cold cyanolysis method

Free radical biology & medicine, 2023-10, Vol.207, p.63-71

2023

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In Silico Insight into the Reductive Nitrosylation of Ferric Hemeproteins

Inorganic chemistry, 2020-03, Vol.59 (6), p.3631-3641

2020

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Assessment of Embedding Schemes in a Hybrid Machine Learning/Classical Potentials (ML/MM) Approach

Journal of chemical information and modeling, 2024-05, Vol.64 (10), p.4047-4058

2024

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Nitric oxide binding to ferrous nitrobindins: A computer simulation investigation

Journal of inorganic biochemistry, 2023-11, Vol.248, p.112336-112336, Article 112336

2023

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Thermal Stability of Globins: Implications of Flexibility and Heme Coordination Studied by Molecular Dynamics Simulations

Journal of chemical information and modeling, 2019-01, Vol.59 (1), p.441-452

2019

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Experimental and Theoretical Study of the High-Temperature UV–Visible Spectra of Aqueous Hydroquinone and 1,4-Benzoquinone

The journal of physical chemistry. B, 2016-10, Vol.120 (40), p.10547-10552

2016

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Autocatalytic Mechanism in the Anaerobic Reduction of Metmyoglobin by Sulfide Species

Inorganic chemistry, 2023-07, Vol.62 (29), p.11304-11317

2023

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TD‐DFT modeling of electronic spectra of biliverdins in different environments

International journal of quantum chemistry, 2022-11, Vol.122 (22), p.n/a

2022

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Reaction Path Analysis from Potential Energy Contributions Using Forces: An Accessible Estimator of Reaction Coordinate Adequacy

Journal of chemical theory and computation, 2020-03, Vol.16 (3), p.1618-1629

2020

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Ligand uptake in Mycobacterium tuberculosis truncated hemoglobins is controlled by both internal tunnels and active site water molecules

F1000 research, 2015, Vol.4, p.22-22

2015

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A computational investigation of the reactions of tyrosyl, tryptophanyl, and cysteinyl radicals with nitric oxide and molecular oxygen

Free radical research, 2019-01, Vol.53 (1), p.18-25

2019

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Exploring the Catalytic Mechanism of Human Glutamine Synthetase by Computer Simulations

Biochemistry (Easton), 2016-10, Vol.55 (42), p.5907-5916

2016

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Evaluation of quinoxaline compounds as ligands of a site adjacent to S2 (AS2) of cruzain

Bioorganic & medicinal chemistry letters, 2019-08, Vol.29 (16), p.2197-2202

2019

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Possible molecular basis of the biochemical effects of cysteine-derived persulfides

Frontiers in molecular biosciences, 2022-09, Vol.9, p.975988-975988

2022

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Role of Core Electrons in Quantum Dynamics Using TDDFT

Journal of chemical theory and computation, 2017-01, Vol.13 (1), p.77-85

2017

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

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

Catalysis of Peroxide Reduction by Fast Reacting Protein Thiols

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

Spectroscopy in Complex Environments from QM–MM Simulations

Nucleotide-dependent dynamics of the Dengue NS3 helicase

In Search of GABAA Receptor's Neurosteroid Binding Sites

Minimum Free Energy Pathways of Reactive Processes with Nudged Elastic Bands

pH-Dependent Conformational Changes in Proteins and Their Effect on Experimental pKas: The Case of Nitrophorin 4

Binding mechanism of disulfide species to ferric hemeproteins: The case of metmyoglobin

Disulfides form persulfides at alkaline pH leading to potential overestimations in the cold cyanolysis method

In Silico Insight into the Reductive Nitrosylation of Ferric Hemeproteins

Assessment of Embedding Schemes in a Hybrid Machine Learning/Classical Potentials (ML/MM) Approach

Nitric oxide binding to ferrous nitrobindins: A computer simulation investigation

Thermal Stability of Globins: Implications of Flexibility and Heme Coordination Studied by Molecular Dynamics Simulations

Experimental and Theoretical Study of the High-Temperature UV–Visible Spectra of Aqueous Hydroquinone and 1,4-Benzoquinone

Autocatalytic Mechanism in the Anaerobic Reduction of Metmyoglobin by Sulfide Species

TD‐DFT modeling of electronic spectra of biliverdins in different environments

Reaction Path Analysis from Potential Energy Contributions Using Forces: An Accessible Estimator of Reaction Coordinate Adequacy

Ligand uptake in Mycobacterium tuberculosis truncated hemoglobins is controlled by both internal tunnels and active site water molecules

A computational investigation of the reactions of tyrosyl, tryptophanyl, and cysteinyl radicals with nitric oxide and molecular oxygen

Exploring the Catalytic Mechanism of Human Glutamine Synthetase by Computer Simulations

Evaluation of quinoxaline compounds as ligands of a site adjacent to S2 (AS2) of cruzain

Possible molecular basis of the biochemical effects of cysteine-derived persulfides

Role of Core Electrons in Quantum Dynamics Using TDDFT

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