Search filters

List of works by Matteo Calvaresi

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

scientific article published on 17 April 2018

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

scientific article published on 18 May 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.

scientific article published on 20 December 2017

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

scientific article

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.

scientific article

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

scientific article

Biocompatible and Light-Penetrating Hydrogels for Water Decontamination

scientific article published on 19 July 2018

Bionic synthesis of a magnetic calcite skeletal structure through living foraminifera

scientific article published in January 2019

Blocking the Passage: C60 Geometrically Clogs K+ Channels

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

scientific article

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

scientific article

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

scientific article

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

scientific article published on June 2015

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

scientific article published on 01 September 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.

scientific article published on 21 February 2008

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

scientific article

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

scientific article published in November 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

scientific article

Conformational selection of ubiquitin quaternary structures driven by zinc ions

scientific article published on 10 October 2013

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

scientific article published on 10 December 2020

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

scientific article

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

scientific article

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

scientific article published on 11 February 2020

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

scientific article published on 06 March 2020

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

scientific article published on October 21, 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

scientific article published on 17 December 2019

Explaining fullerene dispersion by using micellar solutions

scientific article published on 24 July 2014

Fullerene sorting proteins ⬇️

scientific article published on March 28, 2011

Fullerenol entrapment in calcite microspheres

Functional Biocompatible Matrices from Mussel Byssus Waste

scientific article published on 14 December 2017

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

scientific article published on 13 April 2018

Graphene Materials Strengthen Aqueous Polyurethane Adhesives

scientific article published on 08 August 2018

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

scientific article published on 04 June 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 ⬇️

scientific article published on August 8, 2011

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

scientific article published on 22 October 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.

scientific article published on 4 July 2016

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

scientific article published in August 2013

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

scientific article (publication date: 5 April 2010)

Operations and thermodynamics of an artificial rotary molecular motor in solution

scientific article published on 21 May 2014

Photocatalytic activity of exfoliated graphite-TiO2 nanoparticle composites

scientific article published on 18 October 2019

Photoswitchable NIR-Emitting Gold Nanoparticles

scientific article published on 11 August 2016

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

article

Pseudopeptide-Based Hydrogels Trapping Methylene Blue and Eosin Y.

scientific article

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

scientific article published on 05 September 2019

Rolling up a graphene sheet

scientific article published on 11 June 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

scientific article published on 7 November 2014

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

scientific article published on 15 August 2012

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

scientific article published on 19 September 2016

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

scientific article

The devil and holy water: protein and carbon nanotube hybrids

scientific article

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

scientific article published on 7 March 2016

The route towards nanoparticle shape metrology

scientific article published on 12 June 2020

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

scientific article

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

scientific article published on 28 November 2019

Wrapping nanotubes with micelles, hemimicelles, and cylindrical micelles

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

scientific article published on 20 June 2014

Paulina is supported by:

About Paulina

Help