Lista de obras - Massimiliano Aschi - Dominio Público Uruguay

A Gas-Phase Model for the Pt+ -Catalyzed Coupling of Methane and Ammonia.

artículo científico publicado en 1998

A computational study of the reaction of ground-state nitrogen atoms with chloromethyl radicals

artículo científico publicado en 2005

A fast redox-induced switching mechanism in a conformationally controllable molecular thread in solution

artículo científico publicado en 2010

A general theoretical model for electron transfer reactions in complex systems

scientific article published on 09 December 2011

An integrated computational approach to rationalize the activity of non-zinc-binding MMP-2 inhibitors

artículo científico publicado en 2012

Antimicrobial peptides: natural templates for synthetic membrane-active compounds.

scientific article published on August 2008

Can a synthetic thread act as an electrochemically switchable molecular device?

artículo científico publicado en 2008

Characterization of electronic properties in complex molecular systems: modeling of a micropolarity probe

artículo científico publicado en 2010

Charge transfer equilibria of aqueous single stranded DNA.

artículo científico publicado en 2009

Chirality Transfer from a Single Chiral Molecule to 2D Superstructures in Alaninol on the Cu(100) Surface

artículo científico publicado en 2011

Computational study of the catalytic domain of human neutrophil collagenase. specific role of the S3 and S'3 subsites in the interaction with a phosphonate inhibitor.

artículo científico publicado en 2002

Computational study of the reaction of N(2D) atoms with CH2F radicals: an example of a barrier-free reaction involving very high internal energies

artículo científico publicado en 2005

Conformational and Electronic Properties of a Microperoxidase in Aqueous Solution: A Computational Study

artículo científico publicado en 2005

Conformational fluctuations and electronic properties in myoglobin.

artículo científico publicado en 2004

Cooperative protein-solvent tuning of proton transfer energetics: carbonic anhydrase as a case study

artículo científico publicado en 2020

Crabrolin, a natural antimicrobial peptide: structural properties.

artículo científico publicado en 2017

Crystal structure of the peroxisome proliferator-activated receptor gamma (PPARgamma) ligand binding domain complexed with a novel partial agonist: a new region of the hydrophobic pocket could be exploited for drug design

artículo científico publicado en 2008

Cyclochiral resorcin[4]arenes as effective enantioselectors in the gas phase

artículo científico publicado en 2012

Design, modelling, synthesis and biological evaluation of peptidomimetic phosphinates as inhibitors of matrix metalloproteinases MMP-2 and MMP-8

scientific article published on 01 August 2005

Does adsorption at hydroxyapatite surfaces induce peptide folding? Insights from large-scale B3LYP calculations

artículo científico publicado en 2012

Entropy-energy balance in base catalyzed keto-enol interconversion: A joint theoretical and experimental investigation

Essential dynamics for the study of microstructures in liquids

artículo científico publicado en 2014

Experimental and computational evidence on gold-catalyzed regioselective hydration of phthalimido-protected propargylamines: an entry to β-amino ketones

artículo científico publicado en 2020

Experimental results and computational insight into sequential reactions of β-(2-aminophenyl)-α,β-ynones with aryl isocyanates/benzoyl isothiocyanate

scientific article published on 14 April 2020

Extending the perturbed matrix method beyond the dipolar approximation: comparison of different levels of theory

artículo científico publicado en 2018

FBeNg(+) (Ng=He, Ne, Ar): Suitable Cations for Salts of the Lightest Noble Gases?

scientific article published on 01 May 2000

Fast stereoselective reactions in electrosprayed Co(II)/neurotransmitter nanodroplets.

artículo científico publicado en 2008

Folding propensity and biological activity of peptides: New insights from conformational properties of a novel peptide derived from Vitreoscilla haemoglobin

scientific article published on 01 September 2007

Folding propensity of anoplin: A molecular dynamics study of the native peptide and four mutated isoforms.

artículo científico publicado en 2015

Free-energy profile for CO binding to separated chains of human and Trematomus newnesi hemoglobin: insights from molecular dynamics simulations and perturbed matrix method

artículo científico publicado en 2010

Gold-catalyzed reactions of 2-alkynyl-phenylamines with alpha,beta-enones.

artículo científico publicado en 2005

Ground and excited electronic state thermodynamics of aqueous carbon monoxide: a theoretical study

scientific article published on 01 March 2005

Inclusion of cybotactic effect in the theoretical modeling of absorption spectra of liquid-state systems with perturbed matrix method and molecular dynamics simulations: the UV–Vis absorption spectrum of para-nitroaniline as a case study

article

Liposome destabilization by a 2,7-diazapyrenium derivative through formation of transient pores in the lipid bilayer

artículo científico publicado en 2010

Modeling of Chemical Reactions in Micelle: Water-Mediated Keto–Enol Interconversion As a Case Study

artículo científico publicado en 2011

Modeling triplet flavin-indole electron transfer and interradical dipolar interaction: a perturbative approach

Modelling of the effect of solute structure and mobile phase pH and composition on the retention of phenoxy acid herbicides in reversed-phase high-performance liquid chromatography.

artículo científico publicado en 2008

Modelling vibrational relaxation in complex molecular systems

artículo científico publicado en 2019

Molecular dynamics simulation of Leishmania major surface metalloprotease GP63 (leishmanolysin)

artículo científico publicado en 2006

Molecular dynamics simulation of the interaction between the complex iron-sulfur flavoprotein glutamate synthase and its substrates.

artículo científico publicado en 2004

New insight into the IR-spectra/structure relationship in amyloid fibrils: a theoretical study on a prion peptide.

artículo científico publicado en 2011

On the effect of a point mutation on the reactivity of CuZn superoxide dismutase: a theoretical study

artículo científico publicado en 2006

On the structural affinity of macromolecules with different biological properties: molecular dynamics simulations of a series of TEM-1 mutants

artículo científico publicado en 2013

P-113 peptide: New experimental evidences on its biological activity and conformational insights from molecular dynamics simulations.

artículo científico publicado en 2014

Peptides containing 4-amino-1,2-dithiolane-4-carboxylic acid (Adt): conformation of Boc-Adt-Adt-NHMe and NH...S interactions.

artículo científico publicado en 2005

Physicochemical properties of fluorescent probes: experimental and computational determination of the overlapping pKa values of carboxyfluorescein

artículo científico publicado en 2008

Quantitative structure-retention relationships of pesticides in reversed-phase high-performance liquid chromatography.

artículo científico publicado en 2006

Reaction diastereoselectivity of chiral aminoalcohols/[Co(II)NO3]+ complexes in evaporating ESI nanodroplets: new insights from a joint experimental and computational investigation.

artículo científico publicado en 2009

Role of the amino sugar in the DNA binding of disaccharide anthracyclines: crystal structure of the complex MAR70/d(CGATCG).

artículo científico publicado en 2005

Simulation of the amide I infrared spectrum in photoinduced peptide folding/unfolding transitions

artículo científico publicado en 2013

Stereoselectivity by enantiomeric inhibitors of matrix metalloproteinase-8: new insights from molecular dynamics simulations

scientific article published on 01 January 2007

Structural and dynamical properties of KTS‐disintegrins: A comparison between Obtustatin and Lebestatin ⬇️

artículo científico publicado el 1 de enero de 2013

Structural basis of the transactivation deficiency of the human PPARγ F360L mutant associated with familial partial lipodystrophy

artículo científico publicado en 2014

Structural insight into peroxisome proliferator-activated receptor gamma binding of two ureidofibrate-like enantiomers by molecular dynamics, cofactor interaction analysis, and site-directed mutagenesis

artículo científico publicado en 2010

Structural modifications of ionic liquid surfactants for improving the water dispersibility of carbon nanotubes: an experimental and theoretical study

scientific article published on 16 May 2011

Structure and solvation properties of aqueous sulfobetaine micelles in the presence of organic spin probes: a Molecular Dynamics simulation study

article

Structure-Activity Relationship of novel phenylacetic CXCR1 inhibitors

artículo científico publicado en 2009

Supramolecular organization of chiral molecules on metallic surfaces: D-alaninol on Cu(100) as a case study

article published in 2010

The Reversible Opening of Water Channels in Cytochrome c Modulates the Heme Iron Reduction Potential

scientific article published on 09 August 2012

The role of arginine 38 in horseradish peroxidase enzyme revisited: a computational investigation.

artículo científico publicado en 2009

The role of disulfide bonds and N-terminus in the structural properties of hepcidins: insights from molecular dynamics simulations

artículo científico publicado en 2010

Theoretical characterisation of the electronic excitation in liquid water

artículo científico publicado en 2005

Theoretical characterization of carbon monoxide vibrational spectrum in sperm whale myoglobin distal pocket.

artículo científico publicado en 2007

Theoretical characterization of electronic states in interacting chemical systems

artículo científico publicado en 2009

Theoretical characterization of temperature and density dependence of liquid water electronic excitation energy: comparison with recent experimental data.

artículo científico publicado en 2008

Theoretical modeling of UV-Vis absorption and emission spectra in liquid state systems including vibrational and conformational effects: explicit treatment of the vibronic transitions.

artículo científico publicado en 2014

Theoretical modeling of UV-Vis absorption and emission spectra in liquid state systems including vibrational and conformational effects: the vertical transition approximation.

artículo científico publicado en 2013

Theoretical modeling of enzyme reactions: the thermodynamics of formation of compound 0 in horseradish peroxidase

scientific article published on 21 February 2008

Theoretical modeling of the valence UV spectra of 1,2,3-triazine and uracil in solution.

artículo científico publicado en 2006

Theoretical modeling of vibroelectronic quantum states in complex molecular systems: solvated carbon monoxide, a test case

artículo científico publicado en 2005

Theoretical study of alpha-84 phycocyanobilin chromophore from the thermophilic cyanobacterium Synechococcus elongatus.

artículo científico publicado en 2007

Theoretical study of intramolecular charge transfer in π-conjugated oligomers

Theoretical-computational modeling of photo-induced charge separation spectra and charge recombination kinetics in solution.

artículo científico publicado en 2014

Theoretical-computational modelling of infrared spectra in peptides and proteins: a new frontier for combined theoretical-experimental investigations.

scientific article published on 29 January 2010

Toward a Better Understanding of Steric Stabilization When Using Block Copolymers as Stabilizers of Single-Walled Carbon Nanotubes (SWCNTs) Aqueous Dispersions

UV Properties and Loading into Liposomes of Quinoline Derivatives

artículo científico publicado en 2021

Lista de obras de Massimiliano Aschi

A Gas-Phase Model for the Pt+ -Catalyzed Coupling of Methane and Ammonia.

A computational study of the reaction of ground-state nitrogen atoms with chloromethyl radicals

A fast redox-induced switching mechanism in a conformationally controllable molecular thread in solution

A general theoretical model for electron transfer reactions in complex systems

An integrated computational approach to rationalize the activity of non-zinc-binding MMP-2 inhibitors

Antimicrobial peptides: natural templates for synthetic membrane-active compounds.

Can a synthetic thread act as an electrochemically switchable molecular device?

Characterization of electronic properties in complex molecular systems: modeling of a micropolarity probe

Charge transfer equilibria of aqueous single stranded DNA.

Chirality Transfer from a Single Chiral Molecule to 2D Superstructures in Alaninol on the Cu(100) Surface

Computational study of the catalytic domain of human neutrophil collagenase. specific role of the S3 and S'3 subsites in the interaction with a phosphonate inhibitor.

Computational study of the reaction of N(2D) atoms with CH2F radicals: an example of a barrier-free reaction involving very high internal energies

Conformational and Electronic Properties of a Microperoxidase in Aqueous Solution: A Computational Study

Conformational fluctuations and electronic properties in myoglobin.

Cooperative protein-solvent tuning of proton transfer energetics: carbonic anhydrase as a case study

Crabrolin, a natural antimicrobial peptide: structural properties.

Crystal structure of the peroxisome proliferator-activated receptor gamma (PPARgamma) ligand binding domain complexed with a novel partial agonist: a new region of the hydrophobic pocket could be exploited for drug design

Cyclochiral resorcin[4]arenes as effective enantioselectors in the gas phase

Design, modelling, synthesis and biological evaluation of peptidomimetic phosphinates as inhibitors of matrix metalloproteinases MMP-2 and MMP-8

Does adsorption at hydroxyapatite surfaces induce peptide folding? Insights from large-scale B3LYP calculations

Entropy-energy balance in base catalyzed keto-enol interconversion: A joint theoretical and experimental investigation

Essential dynamics for the study of microstructures in liquids

Experimental and computational evidence on gold-catalyzed regioselective hydration of phthalimido-protected propargylamines: an entry to β-amino ketones

Experimental results and computational insight into sequential reactions of β-(2-aminophenyl)-α,β-ynones with aryl isocyanates/benzoyl isothiocyanate

Extending the perturbed matrix method beyond the dipolar approximation: comparison of different levels of theory

FBeNg(+) (Ng=He, Ne, Ar): Suitable Cations for Salts of the Lightest Noble Gases?

Fast stereoselective reactions in electrosprayed Co(II)/neurotransmitter nanodroplets.

Folding propensity and biological activity of peptides: New insights from conformational properties of a novel peptide derived from Vitreoscilla haemoglobin

Folding propensity of anoplin: A molecular dynamics study of the native peptide and four mutated isoforms.

Free-energy profile for CO binding to separated chains of human and Trematomus newnesi hemoglobin: insights from molecular dynamics simulations and perturbed matrix method

Gold-catalyzed reactions of 2-alkynyl-phenylamines with alpha,beta-enones.

Ground and excited electronic state thermodynamics of aqueous carbon monoxide: a theoretical study

Inclusion of cybotactic effect in the theoretical modeling of absorption spectra of liquid-state systems with perturbed matrix method and molecular dynamics simulations: the UV–Vis absorption spectrum of para-nitroaniline as a case study

Liposome destabilization by a 2,7-diazapyrenium derivative through formation of transient pores in the lipid bilayer

Modeling of Chemical Reactions in Micelle: Water-Mediated Keto–Enol Interconversion As a Case Study

Modeling triplet flavin-indole electron transfer and interradical dipolar interaction: a perturbative approach

Modelling of the effect of solute structure and mobile phase pH and composition on the retention of phenoxy acid herbicides in reversed-phase high-performance liquid chromatography.

Modelling vibrational relaxation in complex molecular systems

Molecular dynamics simulation of Leishmania major surface metalloprotease GP63 (leishmanolysin)

Molecular dynamics simulation of the interaction between the complex iron-sulfur flavoprotein glutamate synthase and its substrates.

New insight into the IR-spectra/structure relationship in amyloid fibrils: a theoretical study on a prion peptide.

On the effect of a point mutation on the reactivity of CuZn superoxide dismutase: a theoretical study

On the structural affinity of macromolecules with different biological properties: molecular dynamics simulations of a series of TEM-1 mutants

P-113 peptide: New experimental evidences on its biological activity and conformational insights from molecular dynamics simulations.

Peptides containing 4-amino-1,2-dithiolane-4-carboxylic acid (Adt): conformation of Boc-Adt-Adt-NHMe and NH...S interactions.

Physicochemical properties of fluorescent probes: experimental and computational determination of the overlapping pKa values of carboxyfluorescein

Quantitative structure-retention relationships of pesticides in reversed-phase high-performance liquid chromatography.

Reaction diastereoselectivity of chiral aminoalcohols/[Co(II)NO3]+ complexes in evaporating ESI nanodroplets: new insights from a joint experimental and computational investigation.

Role of the amino sugar in the DNA binding of disaccharide anthracyclines: crystal structure of the complex MAR70/d(CGATCG).

Simulation of the amide I infrared spectrum in photoinduced peptide folding/unfolding transitions

Stereoselectivity by enantiomeric inhibitors of matrix metalloproteinase-8: new insights from molecular dynamics simulations

Structural and dynamical properties of KTS‐disintegrins: A comparison between Obtustatin and Lebestatin ⬇️

Structural basis of the transactivation deficiency of the human PPARγ F360L mutant associated with familial partial lipodystrophy

Structural insight into peroxisome proliferator-activated receptor gamma binding of two ureidofibrate-like enantiomers by molecular dynamics, cofactor interaction analysis, and site-directed mutagenesis

Structural modifications of ionic liquid surfactants for improving the water dispersibility of carbon nanotubes: an experimental and theoretical study

Structure and solvation properties of aqueous sulfobetaine micelles in the presence of organic spin probes: a Molecular Dynamics simulation study

Structure-Activity Relationship of novel phenylacetic CXCR1 inhibitors

Supramolecular organization of chiral molecules on metallic surfaces: D-alaninol on Cu(100) as a case study

The Reversible Opening of Water Channels in Cytochrome c Modulates the Heme Iron Reduction Potential

The role of arginine 38 in horseradish peroxidase enzyme revisited: a computational investigation.

The role of disulfide bonds and N-terminus in the structural properties of hepcidins: insights from molecular dynamics simulations

Theoretical characterisation of the electronic excitation in liquid water

Theoretical characterization of carbon monoxide vibrational spectrum in sperm whale myoglobin distal pocket.

Theoretical characterization of electronic states in interacting chemical systems

Theoretical characterization of temperature and density dependence of liquid water electronic excitation energy: comparison with recent experimental data.

Theoretical modeling of UV-Vis absorption and emission spectra in liquid state systems including vibrational and conformational effects: explicit treatment of the vibronic transitions.

Theoretical modeling of UV-Vis absorption and emission spectra in liquid state systems including vibrational and conformational effects: the vertical transition approximation.

Theoretical modeling of enzyme reactions: the thermodynamics of formation of compound 0 in horseradish peroxidase

Theoretical modeling of the valence UV spectra of 1,2,3-triazine and uracil in solution.

Theoretical modeling of vibroelectronic quantum states in complex molecular systems: solvated carbon monoxide, a test case

Theoretical study of alpha-84 phycocyanobilin chromophore from the thermophilic cyanobacterium Synechococcus elongatus.

Theoretical study of intramolecular charge transfer in π-conjugated oligomers

Theoretical-computational modeling of photo-induced charge separation spectra and charge recombination kinetics in solution.

Theoretical-computational modelling of infrared spectra in peptides and proteins: a new frontier for combined theoretical-experimental investigations.

Toward a Better Understanding of Steric Stabilization When Using Block Copolymers as Stabilizers of Single-Walled Carbon Nanotubes (SWCNTs) Aqueous Dispersions

UV Properties and Loading into Liposomes of Quinoline Derivatives