Lista de obras - Matteo Calvaresi - Dominio Público Uruguay

A Full QM Computational Study of the Catalytic Mechanism of α-1,4-Glucan Lyases.

artículo científico publicado en 2018

A Simple Road for the Transformation of Few-Layer Graphene into MWNTs

artículo científico publicado en 2012

A computational analysis of the insertion of carbon nanotubes into cellular membranes

article

A molecular dynamics investigation of structure and dynamics of SDS and SDBS micelles

article

Aggregation pathways of native-like ubiquitin promoted by single-point mutation, metal ion concentration and dielectric constant of the medium.

artículo científico publicado en 2017

An experimentally observed trimetallofullerene Sm3@I(h)-C80: encapsulation of three metal atoms in a cage without a nonmetallic mediator

artículo científico publicado en 2013

Aromatic Bromination of N-Phenylacetamide Inside CNTs. Are CNTs Real Nanoreactors Controlling Regioselectivity and Kinetics? A QM/MM Investigation

Atomistic molecular dynamics simulations reveal insights into adsorption, packing, and fluxes of molecules with carbon nanotubes

article

Baiting proteins with C60.

artículo científico publicado en 2010

Biochemical basis of sulphenomics: how protein sulphenic acids may be stabilized by the protein microenvironment

artículo científico publicado en 2016

Biocompatible and Light-Penetrating Hydrogels for Water Decontamination

artículo científico publicado en 2018

Bionic synthesis of a magnetic calcite skeletal structure through living foraminifera

artículo científico publicado en 2019

Blocking the Passage: C60 Geometrically Clogs K+ Channels

C60 Bioconjugation with Proteins: Towards a Palette of Carriers for All pH Ranges

artículo científico publicado en 2018

C60@Lysozyme: direct observation by nuclear magnetic resonance of a 1:1 fullerene protein adduct

artículo científico publicado en 2014

CNT-Confinement Effects on the Menshutkin SN2 Reaction: The Role of Nonbonded Interactions

artículo científico publicado en 2016

Calcite Single Crystals as Hosts for Atomic-Scale Entrapment and Slow Release of Drugs

artículo científico publicado en 2015

Calcite single crystals as hosts for atomic-scale entrapment and slow release of drugs

artículo científico publicado en 2015

Cl(−) Exchange SN2 Reaction inside Carbon Nanotubes: C–H···π and Cl···π Interactions Govern the Course of the Reaction

Common force field thermodynamics of cholesterol

Computational DFT investigation of vicinal amide group anchimeric assistance in ether cleavage

artículo científico publicado en 2008

Computational Evidence for the Catalytic Mechanism of Tyrosylprotein Sulfotransferases: A Density Functional Theory Investigation

artículo científico publicado en 2015

Computational clues for a new mechanism in the glycosylase activity of the human DNA repair protein hOGG1. A generalized paradigm for purine-repairing systems?

Computational evidence for the catalytic mechanism of caspase-7. A DFT investigation

article

Computational evidence for the catalytic mechanism of glutaminyl cyclase. A DFT investigation

artículo científico publicado en 2008

Computational evidence for the substrate-assisted catalytic mechanism of O-GlcNAcase. A DFT investigation

article

Conformational Selection and Folding-upon-binding of Intrinsically Disordered Protein CP12 Regulate Photosynthetic Enzymes Assembly

artículo científico publicado en 2012

Conformational selection of ubiquitin quaternary structures driven by zinc ions

artículo científico publicado en 2013

Core-shell graphene oxide-polymer hollow fibers as water filters with enhanced performance and selectivity

artículo científico publicado en 2020

Customizing properties of β-chitin in squid pen (gladius) by chemical treatments

artículo científico publicado en 2014

DNAzymes at Work: A DFT Computational Investigation on the Mechanism of 9DB1

scientific article published on 15 February 2019

Delivery systems for agriculture: Fe-EDDHSA/CaCO3 hybrid crystals as adjuvants for prevention of iron chlorosis

artículo científico publicado en 2018

Doxorubicin-Loaded Squid Pen Plaster: A Natural Drug Delivery System for Cancer Cells

artículo científico publicado en 2020

Electron Dynamics with Explicit-Time Density Functional Theory of the [4+2] Diels-Alder Reaction

artículo científico publicado en 2020

Electron reduction processes of nitrothiophenes. A systematic approach by DFT computations, cyclic voltammetry and E-ESR spectroscopy ⬇️

artículo científico publicado el 21 de octubre de 2012

Electronic Structure of Carbon Nanotubes with Ultrahigh Curvature

scientific article published on 01 August 2010

Electronic structure and radial breathing mode for carbon nanotubes with ultra-high curvature

Elusive π-helical peptide foldamers spotted by chiroptical studies

artículo científico publicado en 2019

Explaining fullerene dispersion by using micellar solutions

artículo científico publicado en 2014

Fullerene sorting proteins ⬇️

artículo científico publicado el 28 de marzo de 2011

Fullerenol entrapment in calcite microspheres

Functional Biocompatible Matrices from Mussel Byssus Waste

artículo científico publicado en 2017

Functionalization Pattern of Graphene Oxide Sheets Controls Entry or Produces Lipid Turmoil in Phospholipid Membranes

artículo científico publicado en 2018

Graphene Materials Strengthen Aqueous Polyurethane Adhesives

artículo científico publicado en 2018

Graphene Oxide Promotes Site-Selective Allylic Alkylation of Thiophenes with Alcohols

artículo científico publicado en 2018

Graphene can wreak havoc with cell membranes

Graphite Oxide and Aromatic Amines: Size Matters

In Silico Carborane Docking to Proteins and Potential Drug Targets ⬇️

artículo científico publicado el 8 de agosto de 2011

Interactions between Endohedral Metallofullerenes and Proteins: The Gd@C60–Lysozyme Model

artículo científico publicado en 2018

Isotope exchange in disulfur monoxide-water charged complexes: a mass spectrometric and computational study

scientific article published on 30 June 2007

Local ice melting by an antifreeze protein

Molecular design driving tetraporphyrin self-assembly on graphite: a joint STM, electrochemical and computational study.

artículo científico publicado en 2016

Morphological and mechanical characterization of composite calcite/SWCNT-COOH single crystals

artículo científico publicado en 2013

Nanopatterning of carbonaceous structures by field-induced carbon dioxide splitting with a force microscope

artículo científico publicado en 2010

Operations and thermodynamics of an artificial rotary molecular motor in solution

artículo científico publicado en 2014

Photocatalytic activity of exfoliated graphite-TiO2 nanoparticle composites

artículo científico publicado en 2019

Photoswitchable NIR-Emitting Gold Nanoparticles

artículo científico publicado en 2016

Probing the structure of lysozyme-carbon-nanotube hybrids with molecular dynamics

article

Pseudopeptide-Based Hydrogels Trapping Methylene Blue and Eosin Y.

artículo científico publicado en 2016

Retinoic acid/calcite micro-carriers inserted in fibrin scaffolds modulate neuronal cell differentiation

artículo científico publicado en 2019

Rolling up a graphene sheet

artículo científico publicado en 2013

Selective Enhancement of Photoluminescence in Filled Single-Walled Carbon Nanotubes

Splitting CO2 with Electric Fields: A Computational Investigation

Stable and Biocompatible Monodispersion of C60 in Water by Peptides

scientific article published on 24 January 2019

Stacked Naphthyls and Weak Hydrogen-Bond Interactions Govern the Conformational Behavior of P-Resolved Cyclic Phosphonamides: A Combined Experimental and Computational Study

artículo científico publicado en 2014

Temperature-Dependent Fluorescence of Cu5 Metal Clusters: A Molecular Thermometer

artículo científico publicado en 2012

The Devil and Holy Water: Protein and Carbon Nanotube Hybrids ⬇️

artículo científico publicado el 5 de julio de 2013

The N3+ reactivity in ionized gases containing sulfur, nitrogen, and carbon oxides

scientific article published on 01 October 2006

The Reaction Pathway of Cellulose Pyrolysis to a Multifunctional Chiral Building Block: The Role of Water Unveiled by a DFT Computational Investigation

artículo científico publicado en 2016

The catalytic activity of proline racemase: a quantum mechanical/molecular mechanical study

artículo científico publicado en 2007

The molecular organization of the beta-sheet region in Corneous beta-proteins (beta-keratins) of sauropsids explains its stability and polymerization into filaments

artículo científico publicado en 2016

The route towards nanoparticle shape metrology

artículo científico publicado en 2020

Thioredoxin-dependent redox regulation of chloroplastic phosphoglycerate kinase from Chlamydomonas reinhardtii

artículo científico publicado en 2014

Tuning Cysteine Reactivity and Sulfenic Acid Stability by Protein Microenvironment in Glyceraldehyde-3-Phosphate Dehydrogenases of Arabidopsis thaliana

scientific article published on 01 February 2016

Tuning Mechanical Properties of Pseudopeptide Supramolecular Hydrogels by Graphene Doping

artículo científico publicado en 2019

Wrapping nanotubes with micelles, hemimicelles, and cylindrical micelles

α,ε-Hybrid foldamers with 1,2,3-triazole rings: order versus disorder

artículo científico publicado en 2014

Lista de obras de Matteo Calvaresi

A Full QM Computational Study of the Catalytic Mechanism of α-1,4-Glucan Lyases.

A Simple Road for the Transformation of Few-Layer Graphene into MWNTs

A computational analysis of the insertion of carbon nanotubes into cellular membranes

A molecular dynamics investigation of structure and dynamics of SDS and SDBS micelles

Aggregation pathways of native-like ubiquitin promoted by single-point mutation, metal ion concentration and dielectric constant of the medium.

An experimentally observed trimetallofullerene Sm3@I(h)-C80: encapsulation of three metal atoms in a cage without a nonmetallic mediator

Aromatic Bromination of N-Phenylacetamide Inside CNTs. Are CNTs Real Nanoreactors Controlling Regioselectivity and Kinetics? A QM/MM Investigation

Atomistic molecular dynamics simulations reveal insights into adsorption, packing, and fluxes of molecules with carbon nanotubes

Baiting proteins with C60.

Biochemical basis of sulphenomics: how protein sulphenic acids may be stabilized by the protein microenvironment

Biocompatible and Light-Penetrating Hydrogels for Water Decontamination

Bionic synthesis of a magnetic calcite skeletal structure through living foraminifera

Blocking the Passage: C60 Geometrically Clogs K+ Channels

C60 Bioconjugation with Proteins: Towards a Palette of Carriers for All pH Ranges

C60@Lysozyme: direct observation by nuclear magnetic resonance of a 1:1 fullerene protein adduct

CNT-Confinement Effects on the Menshutkin SN2 Reaction: The Role of Nonbonded Interactions

Calcite Single Crystals as Hosts for Atomic-Scale Entrapment and Slow Release of Drugs

Calcite single crystals as hosts for atomic-scale entrapment and slow release of drugs

Cl(−) Exchange SN2 Reaction inside Carbon Nanotubes: C–H···π and Cl···π Interactions Govern the Course of the Reaction

Common force field thermodynamics of cholesterol

Computational DFT investigation of vicinal amide group anchimeric assistance in ether cleavage

Computational Evidence for the Catalytic Mechanism of Tyrosylprotein Sulfotransferases: A Density Functional Theory Investigation

Computational clues for a new mechanism in the glycosylase activity of the human DNA repair protein hOGG1. A generalized paradigm for purine-repairing systems?

Computational evidence for the catalytic mechanism of caspase-7. A DFT investigation

Computational evidence for the catalytic mechanism of glutaminyl cyclase. A DFT investigation

Computational evidence for the substrate-assisted catalytic mechanism of O-GlcNAcase. A DFT investigation

Conformational Selection and Folding-upon-binding of Intrinsically Disordered Protein CP12 Regulate Photosynthetic Enzymes Assembly

Conformational selection of ubiquitin quaternary structures driven by zinc ions

Core-shell graphene oxide-polymer hollow fibers as water filters with enhanced performance and selectivity

Customizing properties of β-chitin in squid pen (gladius) by chemical treatments

DNAzymes at Work: A DFT Computational Investigation on the Mechanism of 9DB1

Delivery systems for agriculture: Fe-EDDHSA/CaCO3 hybrid crystals as adjuvants for prevention of iron chlorosis

Doxorubicin-Loaded Squid Pen Plaster: A Natural Drug Delivery System for Cancer Cells

Electron Dynamics with Explicit-Time Density Functional Theory of the [4+2] Diels-Alder Reaction

Electron reduction processes of nitrothiophenes. A systematic approach by DFT computations, cyclic voltammetry and E-ESR spectroscopy ⬇️

Electronic Structure of Carbon Nanotubes with Ultrahigh Curvature

Electronic structure and radial breathing mode for carbon nanotubes with ultra-high curvature

Elusive π-helical peptide foldamers spotted by chiroptical studies

Explaining fullerene dispersion by using micellar solutions

Fullerene sorting proteins ⬇️

Fullerenol entrapment in calcite microspheres

Functional Biocompatible Matrices from Mussel Byssus Waste

Functionalization Pattern of Graphene Oxide Sheets Controls Entry or Produces Lipid Turmoil in Phospholipid Membranes

Graphene Materials Strengthen Aqueous Polyurethane Adhesives

Graphene Oxide Promotes Site-Selective Allylic Alkylation of Thiophenes with Alcohols

Graphene can wreak havoc with cell membranes

Graphite Oxide and Aromatic Amines: Size Matters

In Silico Carborane Docking to Proteins and Potential Drug Targets ⬇️

Interactions between Endohedral Metallofullerenes and Proteins: The Gd@C60–Lysozyme Model

Isotope exchange in disulfur monoxide-water charged complexes: a mass spectrometric and computational study

Local ice melting by an antifreeze protein

Molecular design driving tetraporphyrin self-assembly on graphite: a joint STM, electrochemical and computational study.

Morphological and mechanical characterization of composite calcite/SWCNT-COOH single crystals

Nanopatterning of carbonaceous structures by field-induced carbon dioxide splitting with a force microscope

Operations and thermodynamics of an artificial rotary molecular motor in solution

Photocatalytic activity of exfoliated graphite-TiO2 nanoparticle composites

Photoswitchable NIR-Emitting Gold Nanoparticles

Probing the structure of lysozyme-carbon-nanotube hybrids with molecular dynamics

Pseudopeptide-Based Hydrogels Trapping Methylene Blue and Eosin Y.

Retinoic acid/calcite micro-carriers inserted in fibrin scaffolds modulate neuronal cell differentiation

Rolling up a graphene sheet

Selective Enhancement of Photoluminescence in Filled Single-Walled Carbon Nanotubes

Splitting CO2 with Electric Fields: A Computational Investigation

Stable and Biocompatible Monodispersion of C60 in Water by Peptides

Stacked Naphthyls and Weak Hydrogen-Bond Interactions Govern the Conformational Behavior of P-Resolved Cyclic Phosphonamides: A Combined Experimental and Computational Study

Temperature-Dependent Fluorescence of Cu5 Metal Clusters: A Molecular Thermometer

The Devil and Holy Water: Protein and Carbon Nanotube Hybrids ⬇️

The N3+ reactivity in ionized gases containing sulfur, nitrogen, and carbon oxides

The Reaction Pathway of Cellulose Pyrolysis to a Multifunctional Chiral Building Block: The Role of Water Unveiled by a DFT Computational Investigation

The catalytic activity of proline racemase: a quantum mechanical/molecular mechanical study

The molecular organization of the beta-sheet region in Corneous beta-proteins (beta-keratins) of sauropsids explains its stability and polymerization into filaments

The route towards nanoparticle shape metrology

Thioredoxin-dependent redox regulation of chloroplastic phosphoglycerate kinase from Chlamydomonas reinhardtii

Tuning Cysteine Reactivity and Sulfenic Acid Stability by Protein Microenvironment in Glyceraldehyde-3-Phosphate Dehydrogenases of Arabidopsis thaliana

Tuning Mechanical Properties of Pseudopeptide Supramolecular Hydrogels by Graphene Doping

Wrapping nanotubes with micelles, hemimicelles, and cylindrical micelles

α,ε-Hybrid foldamers with 1,2,3-triazole rings: order versus disorder