Lista de obras - Luca De Gioia - Dominio Público Uruguay

A 175 million year history of T cell regulatory molecules reveals widespread selection, with adaptive evolution of disease alleles.

artículo científico publicado en 2013

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

artículo científico publicado en 2007

A sterically stabilized FeI-FeI semi-rotated conformation of [FeFe] hydrogenase subsite model

artículo científico publicado en 2015

A theoretical study of spin states in Ni-S4 complexes and models of the [NiFe] hydrogenase active site

article

Adaptation of the endemic coronaviruses HCoV-OC43 and HCoV-229E to the human host

artículo científico publicado en 2021

An evolutionary analysis of antigen processing and presentation across different timescales reveals pervasive selection

artículo científico publicado en 2014

Bromoperoxidase activity of amavadin dissected: a DFT investigation

artículo científico publicado en 2013

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

scientific article published on 27 January 2011

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

Compaction properties of an intrinsically disordered protein: Sic1 and its kinase-inhibitor domain

artículo científico publicado en 2011

Computational approaches to shed light on molecular mechanisms in biological processes

artículo científico publicado en 2007

Copper reduction and dioxygen activation in Cu-amyloid beta peptide complexes: insight from molecular modelling

artículo científico publicado en 2018

DFT Investigation of H2 activation by [M(NHPnPr3)('S3')] (M = Ni, Pd). Insight into key factors relevant to the design of hydrogenase functional models

scientific article published on 01 September 2005

DFT characterization of key intermediates in thiols oxidation catalyzed by amavadin

artículo científico publicado en 2011

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

Design, Synthesis, and Preliminary Biological Evaluation of GlcNAc-6P Analogues for the Modulation of Phosphoacetylglucosamine Mutase 1 (AGM1/PGM3)

Dissecting the intimate mechanism of cyanation of {2Fe3S} complexes related to the active site of all-iron hydrogenases by DFT analysis of energetics, transition states, intermediates and products in the carbonyl substitution pathway.

artículo científico publicado en 2005

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

Evolutionary Analysis Provides Insight Into the Origin and Adaptation of HCV.

artículo científico publicado en 2018

Evolutionary analysis identifies an MX2 haplotype associated with natural resistance to HIV-1 infection.

artículo científico publicado en 2014

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

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

Homology‐based classification of accessory proteins in coronavirus genomes uncovers extremely dynamic evolution of gene content

artículo científico publicado en 2022

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

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

Mechanistic Insight into Electrocatalytic H2 Production by [Fe2(CN){μ-CN(Me)2}(μ-CO)(CO)(Cp)2]: Effects of Dithiolate Replacement in [FeFe] Hydrogenase Models.

artículo científico publicado en 2017

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

On the propagation of the OH radical produced by Cu-amyloid beta peptide model complexes. Insight from molecular modelling

scientific article published on 14 October 2020

Positive Selection Drives Evolution at the Host-Filovirus Interaction Surface

artículo científico publicado en 2016

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

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

artículo científico publicado en 2014

RIG-I-like receptors evolved adaptively in mammals, with parallel evolution at LGP2 and RIG-I.

artículo científico publicado en 2013

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

Silicon-Heteroaromatic [FeFe] hydrogenase model complexes: insight into protonation, electrochemical properties, and molecular structures

artículo científico publicado en 2015

Speciation of copper-peptide complexes in water solution using DFTB and DFT approaches: case of the [Cu(HGGG)(Py)] complex

artículo científico publicado en 2012

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

Structure and energetics of Fe2(CO)8 singlet and triplet electronic states

artículo científico publicado en 2007

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

artículo científico publicado en 2011

The cold-active lipase ofPseudomonas fragi

scientific article published on 01 July 2002

The heptad repeat region is a major selection target in MERS-CoV and related coronaviruses.

artículo científico publicado en 2015

The mammalian complement system as an epitome of host-pathogen genetic conflicts.

artículo científico publicado en 2016

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

artículo científico publicado en 2014

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

artículo científico publicado en 2006

Lista de obras de Luca De Gioia

A 175 million year history of T cell regulatory molecules reveals widespread selection, with adaptive evolution of disease alleles.

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

A sterically stabilized FeI-FeI semi-rotated conformation of [FeFe] hydrogenase subsite model

A theoretical study of spin states in Ni-S4 complexes and models of the [NiFe] hydrogenase active site

Adaptation of the endemic coronaviruses HCoV-OC43 and HCoV-229E to the human host

An evolutionary analysis of antigen processing and presentation across different timescales reveals pervasive selection

Bromoperoxidase activity of amavadin dissected: a DFT investigation

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

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

Compaction properties of an intrinsically disordered protein: Sic1 and its kinase-inhibitor domain

Computational approaches to shed light on molecular mechanisms in biological processes

Copper reduction and dioxygen activation in Cu-amyloid beta peptide complexes: insight from molecular modelling

DFT Investigation of H2 activation by [M(NHPnPr3)('S3')] (M = Ni, Pd). Insight into key factors relevant to the design of hydrogenase functional models

DFT characterization of key intermediates in thiols oxidation catalyzed by amavadin

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

Design, Synthesis, and Preliminary Biological Evaluation of GlcNAc-6P Analogues for the Modulation of Phosphoacetylglucosamine Mutase 1 (AGM1/PGM3)

Dissecting the intimate mechanism of cyanation of {2Fe3S} complexes related to the active site of all-iron hydrogenases by DFT analysis of energetics, transition states, intermediates and products in the carbonyl substitution pathway.

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

Evolutionary Analysis Provides Insight Into the Origin and Adaptation of HCV.

Evolutionary analysis identifies an MX2 haplotype associated with natural resistance to HIV-1 infection.

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.

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

Homology‐based classification of accessory proteins in coronavirus genomes uncovers extremely dynamic evolution of gene content

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

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

Mechanistic Insight into Electrocatalytic H2 Production by [Fe2(CN){μ-CN(Me)2}(μ-CO)(CO)(Cp)2]: Effects of Dithiolate Replacement in [FeFe] Hydrogenase Models.

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

On the propagation of the OH radical produced by Cu-amyloid beta peptide model complexes. Insight from molecular modelling

Positive Selection Drives Evolution at the Host-Filovirus Interaction Surface

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

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

RIG-I-like receptors evolved adaptively in mammals, with parallel evolution at LGP2 and RIG-I.

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.

Silicon-Heteroaromatic [FeFe] hydrogenase model complexes: insight into protonation, electrochemical properties, and molecular structures

Speciation of copper-peptide complexes in water solution using DFTB and DFT approaches: case of the [Cu(HGGG)(Py)] complex

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

Structure and energetics of Fe2(CO)8 singlet and triplet electronic states

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

The cold-active lipase ofPseudomonas fragi

The heptad repeat region is a major selection target in MERS-CoV and related coronaviruses.

The mammalian complement system as an epitome of host-pathogen genetic conflicts.

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

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