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Validation and Applications of Protein–Ligand Docking Approaches Improved for Metalloligands with Multiple Vacant Sites

Inorganic chemistry, 2019-01, Vol.58 (1), p.294-306

2019

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Interaction of Vanadium(IV) Species with Ubiquitin: A Combined Instrumental and Computational Approach

Inorganic chemistry, 2019-06, Vol.58 (12), p.8064-8078

2019

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An Artificial Heme Enzyme for Cyclopropanation Reactions

Angewandte Chemie (International ed.), 2018-06, Vol.57 (26), p.7785-7789

International ed. in English, 2018

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Computational Study of Amyloidβ42 Familial Mutations and Metal Interaction: Impact on Monomers and Aggregates Dynamical Behaviors

Inorganic chemistry, 2024-03, Vol.63 (10), p.4725-4737

2024

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Directed Evolution of an Artificial Imine Reductase

Angewandte Chemie (International ed.), 2018-02, Vol.57 (7), p.1863-1868

International ed. in English, 2018

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Dynamic Stereoselection of Peptide Helicates and Their Selective Labeling of DNA Replication Foci in Cells

Angewandte Chemie (International ed.), 2021-04, Vol.60 (16), p.8859-8866

International ed. in English, 2021

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Elucidation of Binding Site and Chiral Specificity of Oxidovanadium Drugs with Lysozyme through Theoretical Calculations

Inorganic chemistry, 2017-11, Vol.56 (21), p.12938-12951

2017

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Getting Deeper into the Molecular Events of Heme Binding Mechanisms: A Comparative Multi-level Computational Study of HasAsm and HasAyp Hemophores

Inorganic chemistry, 2022-10, Vol.61 (43), p.17068-17079

2022

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Design of an enantioselective artificial metallo-hydratase enzyme containing an unnatural metal-binding amino acid

Chemical science (Cambridge), 2017-10, Vol.8 (10), p.7228-7235

2017

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Molecular Modeling for Artificial Metalloenzyme Design and Optimization

Accounts of chemical research, 2020-04, Vol.53 (4), p.896-905

2020

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Copper(II) N,N,O‑Chelating Complexes as Potential Anticancer Agents

Inorganic chemistry, 2021-03, Vol.60 (5), p.2939-2952

2021

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Catalysis by [Ga4L6]12− Metallocage on the Nazarov Cyclization: The Basicity of Complexed Alcohol is Key

Chemistry : a European journal, 2022-10, Vol.28 (60), p.e202201792-n/a

2022

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Structural, Kinetic, and Docking Studies of Artificial Imine Reductases Based on Biotin–Streptavidin Technology: An Induced Lock-and-Key Hypothesis

Journal of the American Chemical Society, 2014-11, Vol.136 (44), p.15676-15683

2014

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An Artificial Hemoprotein with Inducible Peroxidase‐ and Monooxygenase‐Like Activities

Chemistry : a European journal, 2020-11, Vol.26 (65), p.14929-14937

2020

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Photocatalytic Hydrogen Production and Carbon Dioxide Reduction Catalyzed by an Artificial Cobalt Hemoprotein

International journal of molecular sciences, 2022-12, Vol.23 (23), p.14640

2022

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Microsolvation and Encapsulation Effects on Supramolecular Catalysis: C–C Reductive Elimination inside [Ga4L6]12– Metallocage

Journal of the American Chemical Society, 2019-08, Vol.141 (33), p.13114-13123

2019

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Impact of Cu(ii) and Al(iii) on the conformational landscape of amyloidβ1-42

Physical chemistry chemical physics : PCCP, 2021-06, Vol.23 (23), p.13023-13032

2021

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BioMetAll: Identifying Metal-Binding Sites in Proteins from Backbone Preorganization

Journal of chemical information and modeling, 2021-01, Vol.61 (1), p.311-323

2021

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The self-association equilibrium of DNAJA2 regulates its interaction with unfolded substrate proteins and with Hsc70

Nature communications, 2023-09, Vol.14 (1), p.5436-5436, Article 5436

2023

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Cofactor Binding Dynamics Influence the Catalytic Activity and Selectivity of an Artificial Metalloenzyme

ACS catalysis, 2020-10, Vol.10 (20), p.11783-11790

2020

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Computational assessment of the impact of Cu(II) and Al(III) on β-amyloid42 fibrils: Binding sites, structural stability, and possible physiological implications

Frontiers in neuroscience, 2023-02, Vol.17, p.1110311-1110311

2023

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Toward the Computational Design of Artificial Metalloenzymes: From Protein–Ligand Docking to Multiscale Approaches

ACS catalysis, 2015-04, Vol.5 (4), p.2469-2480

2015

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Stereoselective Self-Assembly of DNA Binding Helicates Directed by the Viral β‑Annulus Trimeric Peptide Motif

Bioconjugate chemistry, 2021-08, Vol.32 (8), p.1564-1569

2021

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Selective recognition of A/T-rich DNA 3-way junctions with a three-fold symmetric tripeptide

Chemical communications (Cambridge, England), 2022-07, Vol.58 (56), p.7769-7772

2022

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Validation and Applications of Protein–Ligand Docking Approaches Improved for Metalloligands with Multiple Vacant Sites

Interaction of Vanadium(IV) Species with Ubiquitin: A Combined Instrumental and Computational Approach

An Artificial Heme Enzyme for Cyclopropanation Reactions

Computational Study of Amyloidβ42 Familial Mutations and Metal Interaction: Impact on Monomers and Aggregates Dynamical Behaviors

Directed Evolution of an Artificial Imine Reductase

Dynamic Stereoselection of Peptide Helicates and Their Selective Labeling of DNA Replication Foci in Cells

Elucidation of Binding Site and Chiral Specificity of Oxidovanadium Drugs with Lysozyme through Theoretical Calculations

Getting Deeper into the Molecular Events of Heme Binding Mechanisms: A Comparative Multi-level Computational Study of HasAsm and HasAyp Hemophores

Design of an enantioselective artificial metallo-hydratase enzyme containing an unnatural metal-binding amino acid

Molecular Modeling for Artificial Metalloenzyme Design and Optimization

Copper(II) N,N,O‑Chelating Complexes as Potential Anticancer Agents

Catalysis by [Ga4L6]12− Metallocage on the Nazarov Cyclization: The Basicity of Complexed Alcohol is Key

Structural, Kinetic, and Docking Studies of Artificial Imine Reductases Based on Biotin–Streptavidin Technology: An Induced Lock-and-Key Hypothesis

An Artificial Hemoprotein with Inducible Peroxidase‐ and Monooxygenase‐Like Activities

Photocatalytic Hydrogen Production and Carbon Dioxide Reduction Catalyzed by an Artificial Cobalt Hemoprotein

Microsolvation and Encapsulation Effects on Supramolecular Catalysis: C–C Reductive Elimination inside [Ga4L6]12– Metallocage

Impact of Cu(ii) and Al(iii) on the conformational landscape of amyloidβ1-42

Defective AMH signaling disrupts GnRH neuron development and function and contributes to hypogonadotropic hypogonadism

BioMetAll: Identifying Metal-Binding Sites in Proteins from Backbone Preorganization

The self-association equilibrium of DNAJA2 regulates its interaction with unfolded substrate proteins and with Hsc70

Cofactor Binding Dynamics Influence the Catalytic Activity and Selectivity of an Artificial Metalloenzyme

Computational assessment of the impact of Cu(II) and Al(III) on β-amyloid42 fibrils: Binding sites, structural stability, and possible physiological implications

Toward the Computational Design of Artificial Metalloenzymes: From Protein–Ligand Docking to Multiscale Approaches

Stereoselective Self-Assembly of DNA Binding Helicates Directed by the Viral β‑Annulus Trimeric Peptide Motif

Selective recognition of A/T-rich DNA 3-way junctions with a three-fold symmetric tripeptide

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