Lista de obras - Claudio Greco - Dominio Público Uruguay

A QM/MM investigation of the activation and catalytic mechanism of Fe-only hydrogenases

artículo científico publicado en 2007

A Theoretical Study on the Enhancement of Functionally Relevant Electron Transfers in Biomimetic Models of [FeFe]-Hydrogenases ⬇️

artículo científico publicado el 5 de julio de 2011

A conserved loop in polynucleotide phosphorylase (PNPase) essential for both RNA and ADP/phosphate binding

artículo científico publicado en 2013

A theoretical study on the reactivity of the Mo/Cu-containing carbon monoxide dehydrogenase with dihydrogen.

artículo científico publicado en 2016

Access to a Cu(II)-O-Cu(II) motif: spectroscopic properties, solution structure, and reactivity.

artículo científico publicado en 2013

BLUF hydrogen network dynamics and UV/Vis spectra: a combined molecular dynamics and quantum chemical study.

artículo científico publicado en 2012

CO Disrupts the Reduced H-Cluster of FeFe Hydrogenase. A Combined DFT and Protein Film Voltammetry Study

scientific article published on 27 January 2011

Calix[4]arene‐Based Sensitizers for Host‐Guest Supramolecular Dyads for Solar Energy Conversion in Photoelectrochemical Cells.

artículo científico publicado en 2022

Combining experimental and theoretical methods to learn about the reactivity of gas-processing metalloenzymes

Computational Investigation on the Spectroscopic Properties of Thiophene Based Europium β-Diketonate Complexes

artículo científico publicado en 2014

DFT/TDDFT exploration of the potential energy surfaces of the ground state and excited states of Fe2(S2C3H6)(CO)6: a simple functional model of the [FeFe] hydrogenase active site

artículo científico publicado en 2009

Does the environment around the H-cluster allow coordination of the pendant amine to the catalytic iron center in [FeFe] hydrogenases? Answers from theory

artículo científico publicado en 2013

Electrocatalytic dihydrogen evolution mechanism of [Fe2(CO)4(kappa(2)-Ph2PCH2CH2PPh2)(mu-S(CH2)3S)] and related models of the [FeFe]-hydrogenases active site: a DFT investigation

artículo científico publicado en 2010

Experimental and Theoretical Investigation on the Catalytic Generation of Environmentally Persistent Free Radicals from Benzene

First-Principles Calculations on Ni,Fe-Containing Carbon Monoxide Dehydrogenases Reveal Key Stereoelectronic Features for Binding and Release of CO<sub>2</sub> to/from the C-Cluster

artículo científico publicado en 2020

Functionally relevant interplay between the Fe(4)S(4) cluster and CN(-) ligands in the active site of [FeFe]-hydrogenases.

artículo científico publicado en 2010

Genetic analysis of polynucleotide phosphorylase structure and functions

article

H2 Activation in [FeFe]-Hydrogenase Cofactor Versus Diiron Dithiolate Models: Factors Underlying the Catalytic Success of Nature and Implications for an Improved Biomimicry

artículo científico publicado en 2019

H2 binding and splitting on a new-generation [FeFe]-hydrogenase model featuring a redox-active decamethylferrocenyl phosphine ligand: a theoretical investigation.

artículo científico publicado en 2013

Identification and in silico analysis of a new group of double-histone fold-containing proteins

artículo científico publicado en 2005

Influence of key amino acid mutation on the active site structure and on folding in acetyl-CoA synthase: a theoretical perspective

artículo científico publicado en 2015

Insights into the mechanism of electrocatalytic hydrogen evolution mediated by Fe2(S2C3H6)(CO)6: the simplest functional model of the Fe-hydrogenase active site

artículo científico publicado en 2007

Interaction of the H-Cluster of FeFe Hydrogenase with Halides.

artículo científico publicado en 2018

Investigations on the role of proton-coupled electron transfer in hydrogen activation by [FeFe]-hydrogenase

artículo científico publicado en 2014

Isocyanide in biochemistry? A theoretical investigation of the electronic effects and energetics of cyanide ligand protonation in [FeFe]-hydrogenases

scientific article published on 12 January 2011

Lewis acid trapping of an elusive copper-tosylnitrene intermediate using scandium triflate

artículo científico publicado en 2012

Mechanistic and Physiological Implications of the Interplay among Iron–Sulfur Clusters in [FeFe]-Hydrogenases. A QM/MM Perspective ⬇️

artículo científico publicado el 26 de octubre de 2011

New Fe(I) -Fe(I) complex featuring a rotated conformation related to the [2 Fe](H) subsite of [Fe-Fe] hydrogenase

artículo científico publicado en 2013

Probing the effects of one-electron reduction and protonation on the electronic properties of the Fe-S clusters in the active-ready form of [FeFe]-hydrogenases. A QM/MM investigation

scientific article published on 14 November 2011

Proton reduction and dihydrogen oxidation on models of the [2Fe]H cluster of [Fe] hydrogenases. A density functional theory investigation

artículo científico publicado en 2006

Protonation and electrochemical properties of a bisphosphide diiron hexacarbonyl complex bearing amino groups on the phosphide bridge

artículo científico publicado en 2019

Quantum mechanical methods for the investigation of metalloproteins and related bioinorganic compounds

artículo científico publicado en 2014

Quantum refinement of [FeFe] hydrogenase indicates a dithiomethylamine ligand.

artículo científico publicado en 2010

Reactivation of the Ready and Unready Oxidized States of [NiFe]-Hydrogenases: Mechanistic Insights from DFT Calculations

scientific article published on 21 December 2018

Reactivity of the excited states of the H-cluster of FeFe hydrogenases.

artículo científico publicado en 2016

Redox non-innocence of a N-heterocyclic nitrenium cation bound to a nickel-cyclam core.

artículo científico publicado en 2013

Regulation of hSos1 activity is a system-level property generated by its multi-domain structure.

artículo científico publicado en 2011

Structural and electronic properties of the [FeFe] hydrogenase H-cluster in different redox and protonation states. A DFT investigation

artículo científico publicado en 2008

Structural insights into the active-ready form of [FeFe]-hydrogenase and mechanistic details of its inhibition by carbon monoxide

artículo científico publicado en 2007

Synthesis and Spectroscopic Characterisation of a Heterodinuclear Iron(III)-Copper(II) Complex Based on an Asymmetric Dinucleating Ligand System

Targeting Amyloid Aggregation: An Overview of Strategies and Mechanisms

scholarly article by Sofia Giorgetti published in September 2018

Targeting intermediates of [FeFe]-hydrogenase by CO and CN vibrational signatures.

artículo científico publicado en 2011

Temperature Dependence of the Catalytic Two- versus Four-Electron Reduction of Dioxygen by a Hexanuclear Cobalt Complex

artículo científico publicado en 2017

The Challenging Description of Carbon Monoxide Oxidation as Catalyzed by Molybdenum-Copper CO Dehydrogenase

artículo científico publicado en 2018

The large subunit of the regulatory [NiFe]-hydrogenase from <i>Ralstonia eutropha</i> - a minimal hydrogenase?

artículo científico publicado en 2020

The oxidative inactivation of FeFe hydrogenase reveals the flexibility of the H-cluster

artículo científico publicado en 2014

Theoretical insights into [NiFe]-hydrogenases oxidation resulting in a slowly reactivating inactive state.

artículo científico publicado en 2016

Theoretical investigation of aerobic and anaerobic oxidative inactivation of the [NiFe]-hydrogenase active site

artículo científico publicado en 2017

Time-dependent density functional theory study of Fe2(CO)9 low-lying electronic excited states

artículo científico publicado en 2006

Unraveling the Reaction Mechanism of Mo/Cu CO Dehydrogenase Using QM/MM Calculations

artículo científico publicado en 2022

Lista de obras de Claudio Greco

A QM/MM investigation of the activation and catalytic mechanism of Fe-only hydrogenases

A Theoretical Study on the Enhancement of Functionally Relevant Electron Transfers in Biomimetic Models of [FeFe]-Hydrogenases ⬇️

A conserved loop in polynucleotide phosphorylase (PNPase) essential for both RNA and ADP/phosphate binding

A theoretical study on the reactivity of the Mo/Cu-containing carbon monoxide dehydrogenase with dihydrogen.

Access to a Cu(II)-O-Cu(II) motif: spectroscopic properties, solution structure, and reactivity.

BLUF hydrogen network dynamics and UV/Vis spectra: a combined molecular dynamics and quantum chemical study.

CO Disrupts the Reduced H-Cluster of FeFe Hydrogenase. A Combined DFT and Protein Film Voltammetry Study

Calix[4]arene‐Based Sensitizers for Host‐Guest Supramolecular Dyads for Solar Energy Conversion in Photoelectrochemical Cells.

Combining experimental and theoretical methods to learn about the reactivity of gas-processing metalloenzymes

Computational Investigation on the Spectroscopic Properties of Thiophene Based Europium β-Diketonate Complexes

DFT/TDDFT exploration of the potential energy surfaces of the ground state and excited states of Fe2(S2C3H6)(CO)6: a simple functional model of the [FeFe] hydrogenase active site

Does the environment around the H-cluster allow coordination of the pendant amine to the catalytic iron center in [FeFe] hydrogenases? Answers from theory

Electrocatalytic dihydrogen evolution mechanism of [Fe2(CO)4(kappa(2)-Ph2PCH2CH2PPh2)(mu-S(CH2)3S)] and related models of the [FeFe]-hydrogenases active site: a DFT investigation

Experimental and Theoretical Investigation on the Catalytic Generation of Environmentally Persistent Free Radicals from Benzene

First-Principles Calculations on Ni,Fe-Containing Carbon Monoxide Dehydrogenases Reveal Key Stereoelectronic Features for Binding and Release of CO<sub>2</sub> to/from the C-Cluster

Functionally relevant interplay between the Fe(4)S(4) cluster and CN(-) ligands in the active site of [FeFe]-hydrogenases.

Genetic analysis of polynucleotide phosphorylase structure and functions

H2 Activation in [FeFe]-Hydrogenase Cofactor Versus Diiron Dithiolate Models: Factors Underlying the Catalytic Success of Nature and Implications for an Improved Biomimicry

H2 binding and splitting on a new-generation [FeFe]-hydrogenase model featuring a redox-active decamethylferrocenyl phosphine ligand: a theoretical investigation.

Identification and in silico analysis of a new group of double-histone fold-containing proteins

Influence of key amino acid mutation on the active site structure and on folding in acetyl-CoA synthase: a theoretical perspective

Insights into the mechanism of electrocatalytic hydrogen evolution mediated by Fe2(S2C3H6)(CO)6: the simplest functional model of the Fe-hydrogenase active site

Interaction of the H-Cluster of FeFe Hydrogenase with Halides.

Investigations on the role of proton-coupled electron transfer in hydrogen activation by [FeFe]-hydrogenase

Isocyanide in biochemistry? A theoretical investigation of the electronic effects and energetics of cyanide ligand protonation in [FeFe]-hydrogenases

Lewis acid trapping of an elusive copper-tosylnitrene intermediate using scandium triflate

Mechanistic and Physiological Implications of the Interplay among Iron–Sulfur Clusters in [FeFe]-Hydrogenases. A QM/MM Perspective ⬇️

New Fe(I) -Fe(I) complex featuring a rotated conformation related to the [2 Fe](H) subsite of [Fe-Fe] hydrogenase

Probing the effects of one-electron reduction and protonation on the electronic properties of the Fe-S clusters in the active-ready form of [FeFe]-hydrogenases. A QM/MM investigation

Proton reduction and dihydrogen oxidation on models of the [2Fe]H cluster of [Fe] hydrogenases. A density functional theory investigation

Protonation and electrochemical properties of a bisphosphide diiron hexacarbonyl complex bearing amino groups on the phosphide bridge

Quantum mechanical methods for the investigation of metalloproteins and related bioinorganic compounds

Quantum refinement of [FeFe] hydrogenase indicates a dithiomethylamine ligand.

Reactivation of the Ready and Unready Oxidized States of [NiFe]-Hydrogenases: Mechanistic Insights from DFT Calculations

Reactivity of the excited states of the H-cluster of FeFe hydrogenases.

Redox non-innocence of a N-heterocyclic nitrenium cation bound to a nickel-cyclam core.

Regulation of hSos1 activity is a system-level property generated by its multi-domain structure.

Structural and electronic properties of the [FeFe] hydrogenase H-cluster in different redox and protonation states. A DFT investigation

Structural insights into the active-ready form of [FeFe]-hydrogenase and mechanistic details of its inhibition by carbon monoxide

Synthesis and Spectroscopic Characterisation of a Heterodinuclear Iron(III)-Copper(II) Complex Based on an Asymmetric Dinucleating Ligand System

Targeting Amyloid Aggregation: An Overview of Strategies and Mechanisms

Targeting intermediates of [FeFe]-hydrogenase by CO and CN vibrational signatures.

Temperature Dependence of the Catalytic Two- versus Four-Electron Reduction of Dioxygen by a Hexanuclear Cobalt Complex

The Challenging Description of Carbon Monoxide Oxidation as Catalyzed by Molybdenum-Copper CO Dehydrogenase

The large subunit of the regulatory [NiFe]-hydrogenase from <i>Ralstonia eutropha</i> - a minimal hydrogenase?

The oxidative inactivation of FeFe hydrogenase reveals the flexibility of the H-cluster

Theoretical insights into [NiFe]-hydrogenases oxidation resulting in a slowly reactivating inactive state.

Theoretical investigation of aerobic and anaerobic oxidative inactivation of the [NiFe]-hydrogenase active site

Time-dependent density functional theory study of Fe2(CO)9 low-lying electronic excited states

Unraveling the Reaction Mechanism of Mo/Cu CO Dehydrogenase Using QM/MM Calculations