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Periodicity of the Affinity of Lanmodulin for Trivalent Lanthanides and Actinides: Structural and Electronic Insights from Quantum Chemical Calculations

Inorganic chemistry, 2023-05, Vol.62 (19), p.7461-7470

2023

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Structural and electronic properties of 1,10-phenantroline derivatives in complex with Sm, Gd and Tm lanthanides: Insights from calculations

Inorganica Chimica Acta, 2024-09, Vol.570, p.122157, Article 122157

2024

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Antioxidant and copper-chelating power of new molecules suggested as multiple target agents against Alzheimer's disease. A theoretical comparative study

Physical chemistry chemical physics : PCCP, 2022-07, Vol.24 (26), p.16353-16359

2022

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Pd-catalyzed oxidative carbonylation of sulfurated substrates: Theoretical mechanistic outcomes

Journal of catalysis, 2023-11, Vol.427, p.115120, Article 115120

2023

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Viral RNA Replication Suppression of SARS-CoV-2: Atomistic Insights into Inhibition Mechanisms of RdRp Machinery by ddhCTP

Journal of chemical information and modeling, 2024-03, Vol.64 (5), p.1593-1604

2024

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Primary and secondary antioxidant properties of scutellarin and scutellarein in water and lipid-like environments: A theoretical investigation

Journal of molecular liquids, 2022-11, Vol.366, p.120343, Article 120343

2022

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Computational Study Reveals the Role of Water Molecules in the Inhibition Mechanism of LAT1 by 1,2,3-Dithiazoles

Journal of chemical information and modeling, 2021-12, Vol.61 (12), p.5883-5892

2021

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How Lanthanide Ions Affect the Addition–Elimination Step of Methanol Dehydrogenases

Chemistry : a European journal, 2020-09, Vol.26 (49), p.11334-11339

2020

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On the Role of Temperature in the Depolymerization of PET by FAST‐PETase: An Atomistic Point of View on Possible Active Site Pre‐Organization and Substrate‐Destabilization Effects

Chembiochem : a European journal of chemical biology, 2023-10, Vol.24 (20), p.e202300412-e202300412

2023

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Primary Antioxidant Power and Mpro SARS‐CoV‐2 Non‐Covalent Inhibition Capabilities of Miquelianin

Chemistry, an Asian journal, 2024-04, Vol.19 (8), p.e202400079-n/a

2024

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Hydration of Aromatic Nitriles Catalyzed by Mn-OH Complexes: A Rationalization from Quantum Chemical Investigations

Organometallics, 2020-09, Vol.39 (18), p.3352-3361

2020

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Reaction Mechanism of Human PAICS Elucidated by Quantum Chemical Calculations

Journal of the American Chemical Society, 2022-08, Vol.144 (31), p.14258-14268

2022

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How Can Methanol Dehydrogenase from Methylacidiphilum fumariolicum Work with the Alien CeIII Ion in the Active Center? A Theoretical Study

Chemistry : a European journal, 2017-06, Vol.23 (36), p.8652-8657

2017

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On the antibacterial photodynamic inactivation mechanism of Emodin and Dermocybin natural photosensitizers: A theoretical investigation

Journal of computational chemistry, 2024-06, Vol.45 (15), p.1254-1260

2024

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Hydrolase-like catalysis and structural resolution of natural products by a metal-organic framework

Nature communications, 2020-06, Vol.11 (1), p.3080-3080, Article 3080

2020

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Insights into the Catalytic Mechanism of Domains CD1 and CD2 in Histone Deacetylase 6 from Quantum Calculations

ACS catalysis, 2021-03, Vol.11 (5), p.3084-3093

2021

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Gallic acid improves color quality and stability of red wine via physico-chemical interaction and chemical transformation as revealed by thermodynamics, real wine dynamics and benchmark quantum mechanical calculations

Food research international, 2024-07, Vol.188, p.114510, Article 114510

2024

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Water Molecules Allow the Intramolecular Activation of the Thiamine Di-Phosphate Cofactor in Human Transketolase: Mechanistic Insights into a Famous Proposal

ACS catalysis, 2021-04, Vol.11 (7), p.4136-4145

2021

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Intermolecular interactions between malvidin-3-O-glucoside and caffeic acid: Structural and thermodynamic characterization and its effect on real wine color quality

Food chemistry, 2024-09, Vol.453, p.139617-139617, Article 139617

2024

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On the Recognition of Natural Substrate CTP and Endogenous Inhibitor ddhCTP of SARS-CoV‑2 RNA-Dependent RNA Polymerase: A Molecular Dynamics Study

Journal of chemical information and modeling, 2022-10, Vol.62 (20), p.4916-4927

2022

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Real-time monitoring of chromatic and phenolic dynamics of vinification employing UV-Vis spectroscopy, Python and chemometrics

Journal of food composition and analysis, 2024-08, Vol.132, p.106359, Article 106359

2024

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Catalytic coupling of 1-(2-(allyloxy)phenyl)-2-yn-1-ols and isonitriles for the synthesis of 2-(benzofuran-2-yl)acetamides: A combined experimental and theoretical study

Journal of catalysis, 2024-09, Vol.437, p.115659, Article 115659

2024

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Heavy atom effect through chalcogen substitution in Red Nile dye: a theoretical investigation

Theoretical chemistry accounts, 2023-10, Vol.142 (10), Article 101

2023

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On the Mechanism of the Lysosomal Enzyme Iduronate‐2‐sulfatase. A Multiscale Approach

ChemCatChem, 2024-08, Vol.16 (16), p.n/a

2024

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On the Catalytic Activity of the Engineered Coiled-Coil Heptamer Mimicking the Hydrolase Enzymes: Insights from a Computational Study

International journal of molecular sciences, 2020-06, Vol.21 (12), p.4551

2020

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Periodicity of the Affinity of Lanmodulin for Trivalent Lanthanides and Actinides: Structural and Electronic Insights from Quantum Chemical Calculations

Structural and electronic properties of 1,10-phenantroline derivatives in complex with Sm, Gd and Tm lanthanides: Insights from calculations

Antioxidant and copper-chelating power of new molecules suggested as multiple target agents against Alzheimer's disease. A theoretical comparative study

Pd-catalyzed oxidative carbonylation of sulfurated substrates: Theoretical mechanistic outcomes

Viral RNA Replication Suppression of SARS-CoV-2: Atomistic Insights into Inhibition Mechanisms of RdRp Machinery by ddhCTP

Primary and secondary antioxidant properties of scutellarin and scutellarein in water and lipid-like environments: A theoretical investigation

Computational Study Reveals the Role of Water Molecules in the Inhibition Mechanism of LAT1 by 1,2,3-Dithiazoles

How Lanthanide Ions Affect the Addition–Elimination Step of Methanol Dehydrogenases

On the Role of Temperature in the Depolymerization of PET by FAST‐PETase: An Atomistic Point of View on Possible Active Site Pre‐Organization and Substrate‐Destabilization Effects

Primary Antioxidant Power and Mpro SARS‐CoV‐2 Non‐Covalent Inhibition Capabilities of Miquelianin

Hydration of Aromatic Nitriles Catalyzed by Mn-OH Complexes: A Rationalization from Quantum Chemical Investigations

Reaction Mechanism of Human PAICS Elucidated by Quantum Chemical Calculations

How Can Methanol Dehydrogenase from Methylacidiphilum fumariolicum Work with the Alien CeIII Ion in the Active Center? A Theoretical Study

On the antibacterial photodynamic inactivation mechanism of Emodin and Dermocybin natural photosensitizers: A theoretical investigation

Hydrolase-like catalysis and structural resolution of natural products by a metal-organic framework

Insights into the Catalytic Mechanism of Domains CD1 and CD2 in Histone Deacetylase 6 from Quantum Calculations

Gallic acid improves color quality and stability of red wine via physico-chemical interaction and chemical transformation as revealed by thermodynamics, real wine dynamics and benchmark quantum mechanical calculations

Water Molecules Allow the Intramolecular Activation of the Thiamine Di-Phosphate Cofactor in Human Transketolase: Mechanistic Insights into a Famous Proposal

Intermolecular interactions between malvidin-3-O-glucoside and caffeic acid: Structural and thermodynamic characterization and its effect on real wine color quality

On the Recognition of Natural Substrate CTP and Endogenous Inhibitor ddhCTP of SARS-CoV‑2 RNA-Dependent RNA Polymerase: A Molecular Dynamics Study

Real-time monitoring of chromatic and phenolic dynamics of vinification employing UV-Vis spectroscopy, Python and chemometrics

Catalytic coupling of 1-(2-(allyloxy)phenyl)-2-yn-1-ols and isonitriles for the synthesis of 2-(benzofuran-2-yl)acetamides: A combined experimental and theoretical study

Heavy atom effect through chalcogen substitution in Red Nile dye: a theoretical investigation

On the Mechanism of the Lysosomal Enzyme Iduronate‐2‐sulfatase. A Multiscale Approach

On the Catalytic Activity of the Engineered Coiled-Coil Heptamer Mimicking the Hydrolase Enzymes: Insights from a Computational Study

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