Lista de obras - David Zanuy - Dominio Público Uruguay

3D structure of a Brucella melitensis porin: molecular modelling in lipid membranes

scientific article published on 28 December 2018

A Protocol for the Design of Protein and Peptide Nanostructure Self-Assemblies Exploiting Synthetic Amino Acids

artículo científico publicado en 2017

A Quantum Mechanical Study on the Electrostratic Interactions of Poly(l-lysine)·Alkyl Sulfate Complexes

A Rigid, Chiral, Dendronized Polymer with a Thermally Stable, Right-Handed Helical Conformation

artículo científico publicado en 2008

A comparative study of amyloid fibril formation by residues 15-19 of the human calcitonin hormone: a single beta-sheet model with a small hydrophobic core

artículo científico publicado en 2004

A comprehensive study of the interactions between DNA and poly(3,4-ethylenedioxythiophene)

article published in 2009

A microscopic view of a helical poly(γ-peptide): Molecular dynamics simulations of a 20-residue un-ionized poly(γ-D-glutamic acid) in water

A molecular dynamics study of the stoichiometric complex formed by poly (alpha, L-glutamate) and octyltrimethylammonium ions in chloroform solution

artículo científico publicado en 2002

A molecular dynamics study of the stoichiometric complex formed by poly (α,L-glutamate) and octyltrimethylammonium ions in chloroform solution

article

A molecular dynamics study on glucose molecular recognition by a non-enzymatic selective sensor based on a conducting polymer

artículo científico publicado en 2019

A quantum mechanical study of the ionic interactions in model compounds of polyelectrolite–surfactant complexes derived from polypeptides

article

A simulation strategy for the atomistic modeling of flexible molecules covalently tethered to rigid surfaces: application to peptides

artículo científico publicado en 2010

A single-residue substitution inhibits fibrillization of Ala-based pentapeptides. A spectroscopic and molecular dynamics investigation

article

Aggregation propensity of therapeutic fibrin-homing pentapeptides: insights from experiments and molecular dynamics simulations

artículo científico publicado en 2020

Application of 1-aminocyclohexane carboxylic acid to protein nanostructure computer design

artículo científico publicado en 2008

Atomistic modeling of peptides bound to a chemically active surface: conformational implications

scientific article published on 03 January 2011

Atomistic organization and characterization of tube-like assemblies comprising peptide–polymer conjugates: computer simulation studies

artículo científico publicado en 2013

Backbone conformational preferences and pseudorotational ring puckering of 1-aminocyclopentane-1-carboxylic acid

artículo científico publicado en 2006

Binding in complex ionic systems: anticooperative effects in systems stabilized by electrostatic interactions

Binding of 6-mer single-stranded homo-nucleotides to poly(3,4-ethylenedioxythiophene): specific hydrogen bonds with guanine

Binding of Cationic Conjugated Polymers to DNA: Atomistic Simulations of Adducts Involving the Dickerson’s Dodecamer

scientific article published on 25 February 2011

Binding of a C-end rule peptide to the neuropilin-1 receptor: a molecular modeling approach

artículo científico publicado en 2011

Biomimetic engineering of conductive curli protein films

Changing the charge distribution of beta-helical-based nanostructures can provide the conditions for charge transfer

artículo científico publicado en 2007

ChemInform Abstract: Application of 1-Aminocycohexane Carboxylic Acid to Protein Nanostructure Computer Design

Comblike poly(alpha-alkyl gamma-glutamate)s: computer simulation studies of an intermediate thermal phase

artículo científico publicado en 2003

Computational study of the fibril organization of polyglutamine repeats reveals a common motif identified in beta-helices

artículo científico publicado en 2006

Concepts and schemes for the re-engineering of physical protein modules: generating nanodevices via targeted replacements with constrained amino acids

artículo científico publicado en 2006

Conducting polymer actuator mechanism based on the conformational flexibility of calix[4]arene

artículo científico publicado en 2006

Conformational Aspects and Molecular Dynamics Simulations of Peptide Hybrid Materials

Conformational Features of an Actuator Containing Calix[4]arene and Thiophene: A Molecular Dynamics Study

article

Conformational analysis of a modified RGD adhesive sequence

artículo científico publicado en 2016

Conformational analysis of the 13/4 to 4/1 helical transition in poly(α-isobutyl β-L-aspartate)

Conformational exploration of two peptides and their hybrid polymer conjugates: potentialities as self-aggregating materials

artículo científico publicado en 2012

Conformational isomerism of electroactive calix[4]arenes: influence of the electronic state in the flexibility of thiophene-containing calix[4]arene.

artículo científico publicado en 2006

Conformational profile of a proline-arginine hybrid

artículo científico publicado en 2010

Conformations of proline analogues having double bonds in the ring

artículo científico publicado en 2007

Contraction Process of an Electroactive Actuator Based on a One Microsecond Atomistic Molecular Dynamics Simulation

artículo científico publicado en 2007

Correlation between symmetry breaker position and the preferences of conformationally constrained homopeptides: a molecular dynamics investigation.

artículo científico publicado en 2008

Crystalline poly(4-methyl-1-pentene): Structure and solubility of gas molecules

article published in 2002

DNA-conducting polymer complexes: a computational study of the hydrogen bond between building blocks

artículo científico publicado en 2008

De novo tubular nanostructure design based on self-assembly of beta-helical protein motifs

artículo científico publicado en 2006

Detailed Description of the Molecular Organization behind AFM Images of Polymer Coatings: A Molecular Modeling Approach

Distribution of dopant ions around poly(3,4-ethylenedioxythiophene) chains: a theoretical study

scientific article published on 01 April 2017

EVEBAT: a fast strategy for the examination of the empty space in polymer matrices.

artículo científico publicado en 2003

Effect of the environment on the stability of surfactant-polypeptide self-assembled complexes: Molecular dynamics simulations of stoichiometric complexes formed byN-dodecyltrimethylammonium and poly(α,L-glutamate) in chloroform, methanol, and water

Effect on the Conformation of a Terminally Blocked, (E) β,γ-Unsaturated δ-Amino Acid Residue Induced by Carbon Methylation

artículo científico publicado en 2019

Electroactive polymer-peptide conjugates for adhesive biointerfaces.

artículo científico publicado en 2015

Electronic characterization of all-thiophene conducting dendrimers: Molecules and assemblies

Elucidating the mechanism of interaction between peptides and inorganic surfaces

scientific article published on 01 June 2015

Engineering strategy to improve peptide analogs: from structure-based computational design to tumor homing

artículo científico publicado en 2012

Examining the formation of specific interactions between poly(3,4-ethylenedioxythiophene) and nucleotide bases

scholarly article in RSC Advances, vol. 3 no. 8, 2013

Exploring the energy landscape of a molecular engineered analog of a tumor-homing peptide

artículo científico publicado en 2011

Extended disordered proteins: targeting function with less scaffold

artículo científico publicado en 2003

Fmoc-RGDS based fibrils: atomistic details of their hierarchical assembly.

artículo científico publicado en 2015

From peptide-based material science to protein fibrils: discipline convergence in nanobiology

artículo científico publicado en 2006

From poly(3,4-ethylenedioxythiophene) to poly(3,4-phenylenedioxythiophene): impact of the substitution of the ethylene bridge by the phenyl ring on the molecular properties.

artículo científico publicado en 2010

Helical Dendronized Polymers with Chiral Second-Generation Dendrons: Atomistic View and Driving Forces for Structure Formation

scientific article published on 01 November 2009

Identification of the intrinsic conformational properties of 1-aminocyclobutane-1-carboxylic acid

In silico molecular engineering for a targeted replacement in a tumor-homing peptide

artículo científico publicado en 2009

Influence of the Doping Level on the Interactions between Poly(3,4-ethylenedioxythiophene) and Plasmid DNA

Influence of the dye presence on the conformational preferences of CREKA, a tumor homing linear pentapeptide

artículo científico publicado en 2009

Influence of the presence of small gas molecules in the structure of comblike polyacrylates: a Monte Carlo study.

artículo científico publicado en 2002

Influence of the solvation model and the solvent on the gauche-trans equilibrium of 1,1,2-trichloroethane

article

Influence of the surrounding environment in re-naturalized β-barrel membrane proteins

artículo científico publicado en 2018

Insights into amyloid structural formation and assembly through computational approaches

artículo científico publicado en 2004

Integrating the intrinsic conformational preferences of noncoded α-amino acids modified at the peptide bond into the noncoded amino acids database

artículo científico publicado en 2011

Intermolecular interactions in electron transfer through stretched helical peptides

article

Intrinsic conformational characteristics of alpha,alpha-diphenylglycine

artículo científico publicado en 2007

Microscopic details of the sensing ability of 15-crown-5-ether functionalized poly(bithiophene)

article published in 2010

Modeling an electronic conductor based on natural peptide sequences.

artículo científico publicado en 2009

Modeling of a C-end rule peptide adsorbed onto gold nanoparticles.

artículo científico publicado en 2017

Modeling the Tetraphenylalanine-PEG Hybrid Amphiphile: From DFT Calculations on the Peptide to Molecular Dynamics Simulations on the Conjugate ⬇️

artículo científico publicado el 23 de junio de 2011

Molecular Dynamics Simulations of Surfactant·Poly(α,l-glutamate) Complexes in Chloroform Solution: Influence of the Chemical Constitution of the Surfactant in the Molecular Organization

article

Molecular Dynamics Study of Complexes of Poly(glutamate) and Dodecyltrimethylammonium

article

Molecular dynamics of a calix[4]arene-containing polymer in dichloromethane solution: ability of the solvent molecules to fill the cavity of the macrocycle.

artículo científico publicado en 2008

Molecular simulation of gas solubilities in crystalline poly(α-alkyl-β-?-aspartate)s

Motion and sorption of gas molecules in poly(octadecyl acrylate)

NCAD, a database integrating the intrinsic conformational preferences of non-coded amino acids

artículo científico publicado en 2010

Nanoparticle-induced vascular blockade in human prostate cancer

artículo científico publicado en 2010

Nanostructure design using protein building blocks enhanced by conformationally constrained synthetic residues

artículo científico publicado en 2007

On the Crystal Structure of Poly(α-benzyl γ,dl-glutamate) of Microbial Origin

On the Phase B of Comb-Like Poly(α-alkyl-β-L-aspartate)s: A Simulation of the Solubility of Small Penetrants

On the helical conformation of un-ionized poly(γ-d-glutamic acid)

artículo científico publicado en 1998

On the protonation equilibrium for the benzimidazole derivative Hoechst 33258: an electronic molecular orbital study

artículo científico publicado en 2002

On the π-stacking of oxidized thiophene oligomers

Parameterization of the torsional potential for calix[4]arene-substituted poly(thiophene)s.

artículo científico publicado en 2010

Peptide sequence and amyloid formation; molecular simulations and experimental study of a human islet amyloid polypeptide fragment and its analogs

artículo científico publicado en 2004

Permeation Properties of the Stereoregular Nylon-3 Analogue, Poly(α-hexyl β-l-aspartate)

Poly(γ-glutamic acid) in Aqueous Solution: Molecular Dynamics Simulations of 10- and 20-Residue Chains at Different Temperatures

artículo científico publicado en 2001

Principles of nanostructure design with protein building blocks

artículo científico publicado en 2007

Protein segments with conformationally restricted amino acids can control supramolecular organization at the nanoscale

artículo científico publicado en 2009

Resolving the subnanometric structure of ultrathin films of poly(3,4-ethylenedioxythiophene) on steel surfaces: a molecular modeling approach

Response of Crown Ether Functionalized Polythiophenes to Alkaline Ions

article

Self-assembly of a designed amyloid peptide containing the functional thienylalanine unit

artículo científico publicado en 2010

Sensing abilities of crown ether functionalized polythiophenes.

artículo científico publicado en 2009

Sensing mechanism of calix[4]arene-substituted poly(thiophene) ion receptor: effects of the selectivity on the molecular rigidity.

artículo científico publicado en 2009

Sequence dependence of C-end rule peptides in binding and activation of neuropilin-1 receptor

artículo científico publicado en 2013

Short peptide amyloid organization: stabilities and conformations of the islet amyloid peptide NFGAIL

artículo científico publicado en 2003

Side chain interactions determine the amyloid organization: a single layer beta-sheet molecular structure of the calcitonin peptide segment 15-19.

artículo científico publicado en 2004

Simulation of the self-assembly of poly(α-glutamate) and dodecyltrimethylammonium: Diffusive role of the surfactant cations

article published in 2008

Solvent effects on the properties of hyperbranched polythiophenes

artículo científico publicado en 2016

Stability of tubular structures based on beta-helical proteins: self-assembled versus polymerized nanoconstructs and wild-type versus mutated sequences

artículo científico publicado en 2007

Structural analysis of a beta-helical protein motif stabilized by targeted replacements with conformationally constrained amino acids

artículo científico publicado en 2008

Structural and Electronic Properties of Crown Ether Functionalized Oligothiophenes

Structural and electronic effects induced by carboxylic acid substitution in isomeric 2,2′-bithiophenes and oligothiophenes: A computational study

Structural and functional characterization of Solanum tuberosum VDAC36

scientific article published on 12 December 2019

Structure and dynamics of the surfactant molecules in dodecyltrimethylammonium·poly(α,l-glutamate) self-assembled complexes

Synergistic Computational-Experimental Approach to Improve Ionene Polymer-Based Functional Hydrogels

article published in 2014

Systematic evaluation of the conformational properties of aliphatic omega-hydroxy acids.

artículo científico publicado en 2005

Tailoring the self-assembly of a tripeptide for the formation of antimicrobial surfaces

scientific article published on 01 May 2019

Testing beta-helix terminal coils stability by targeted substitutions with non-proteogenic amino acids: a molecular dynamics study

artículo científico publicado en 2007

The conformation of dehydroalanine in short homopeptides: molecular dynamics simulations of a 6-residue chain.

artículo científico publicado en 2002

The energy landscape of a selective tumor-homing pentapeptide

artículo científico publicado en 2008

The sequence dependence of fiber organization. A comparative molecular dynamics study of the islet amyloid polypeptide segments 22-27 and 22-29.

artículo científico publicado en 2003

The stability and dynamics of the human calcitonin amyloid peptide DFNKF

artículo científico publicado en 2004

Thermal stability of the secondary structure of poly(alpha,L-glutamate) in self-assembled complexes as studied by molecular dynamics in chloroform solution.

artículo científico publicado en 2004

Thermally induced phase transition in helical comblike poly(β-peptide)s: An atomistic simulation

artículo científico publicado en 2003

Use of constrained synthetic amino acids in beta-helix proteins for conformational control

artículo científico publicado en 2007

Lista de obras de David Zanuy

3D structure of a Brucella melitensis porin: molecular modelling in lipid membranes

A Protocol for the Design of Protein and Peptide Nanostructure Self-Assemblies Exploiting Synthetic Amino Acids

A Quantum Mechanical Study on the Electrostratic Interactions of Poly(l-lysine)·Alkyl Sulfate Complexes

A Rigid, Chiral, Dendronized Polymer with a Thermally Stable, Right-Handed Helical Conformation

A comparative study of amyloid fibril formation by residues 15-19 of the human calcitonin hormone: a single beta-sheet model with a small hydrophobic core

A comprehensive study of the interactions between DNA and poly(3,4-ethylenedioxythiophene)

A microscopic view of a helical poly(γ-peptide): Molecular dynamics simulations of a 20-residue un-ionized poly(γ-D-glutamic acid) in water

A molecular dynamics study of the stoichiometric complex formed by poly (alpha, L-glutamate) and octyltrimethylammonium ions in chloroform solution

A molecular dynamics study of the stoichiometric complex formed by poly (α,L-glutamate) and octyltrimethylammonium ions in chloroform solution

A molecular dynamics study on glucose molecular recognition by a non-enzymatic selective sensor based on a conducting polymer

A quantum mechanical study of the ionic interactions in model compounds of polyelectrolite–surfactant complexes derived from polypeptides

A simulation strategy for the atomistic modeling of flexible molecules covalently tethered to rigid surfaces: application to peptides

A single-residue substitution inhibits fibrillization of Ala-based pentapeptides. A spectroscopic and molecular dynamics investigation

Aggregation propensity of therapeutic fibrin-homing pentapeptides: insights from experiments and molecular dynamics simulations

Application of 1-aminocyclohexane carboxylic acid to protein nanostructure computer design

Atomistic modeling of peptides bound to a chemically active surface: conformational implications

Atomistic organization and characterization of tube-like assemblies comprising peptide–polymer conjugates: computer simulation studies

Backbone conformational preferences and pseudorotational ring puckering of 1-aminocyclopentane-1-carboxylic acid

Binding in complex ionic systems: anticooperative effects in systems stabilized by electrostatic interactions

Binding of 6-mer single-stranded homo-nucleotides to poly(3,4-ethylenedioxythiophene): specific hydrogen bonds with guanine

Binding of Cationic Conjugated Polymers to DNA: Atomistic Simulations of Adducts Involving the Dickerson’s Dodecamer

Binding of a C-end rule peptide to the neuropilin-1 receptor: a molecular modeling approach

Biomimetic engineering of conductive curli protein films

Changing the charge distribution of beta-helical-based nanostructures can provide the conditions for charge transfer

ChemInform Abstract: Application of 1-Aminocycohexane Carboxylic Acid to Protein Nanostructure Computer Design

Comblike poly(alpha-alkyl gamma-glutamate)s: computer simulation studies of an intermediate thermal phase

Computational study of the fibril organization of polyglutamine repeats reveals a common motif identified in beta-helices

Concepts and schemes for the re-engineering of physical protein modules: generating nanodevices via targeted replacements with constrained amino acids

Conducting polymer actuator mechanism based on the conformational flexibility of calix[4]arene

Conformational Aspects and Molecular Dynamics Simulations of Peptide Hybrid Materials

Conformational Features of an Actuator Containing Calix[4]arene and Thiophene: A Molecular Dynamics Study

Conformational analysis of a modified RGD adhesive sequence

Conformational analysis of the 13/4 to 4/1 helical transition in poly(α-isobutyl β-L-aspartate)

Conformational exploration of two peptides and their hybrid polymer conjugates: potentialities as self-aggregating materials

Conformational isomerism of electroactive calix[4]arenes: influence of the electronic state in the flexibility of thiophene-containing calix[4]arene.

Conformational profile of a proline-arginine hybrid

Conformations of proline analogues having double bonds in the ring

Contraction Process of an Electroactive Actuator Based on a One Microsecond Atomistic Molecular Dynamics Simulation

Correlation between symmetry breaker position and the preferences of conformationally constrained homopeptides: a molecular dynamics investigation.

Crystalline poly(4-methyl-1-pentene): Structure and solubility of gas molecules

DNA-conducting polymer complexes: a computational study of the hydrogen bond between building blocks

De novo tubular nanostructure design based on self-assembly of beta-helical protein motifs

Detailed Description of the Molecular Organization behind AFM Images of Polymer Coatings: A Molecular Modeling Approach

Distribution of dopant ions around poly(3,4-ethylenedioxythiophene) chains: a theoretical study

EVEBAT: a fast strategy for the examination of the empty space in polymer matrices.

Effect of the environment on the stability of surfactant-polypeptide self-assembled complexes: Molecular dynamics simulations of stoichiometric complexes formed byN-dodecyltrimethylammonium and poly(α,L-glutamate) in chloroform, methanol, and water

Effect on the Conformation of a Terminally Blocked, (E) β,γ-Unsaturated δ-Amino Acid Residue Induced by Carbon Methylation

Electroactive polymer-peptide conjugates for adhesive biointerfaces.

Electronic characterization of all-thiophene conducting dendrimers: Molecules and assemblies

Elucidating the mechanism of interaction between peptides and inorganic surfaces

Engineering strategy to improve peptide analogs: from structure-based computational design to tumor homing

Examining the formation of specific interactions between poly(3,4-ethylenedioxythiophene) and nucleotide bases

Exploring the energy landscape of a molecular engineered analog of a tumor-homing peptide

Extended disordered proteins: targeting function with less scaffold

Fmoc-RGDS based fibrils: atomistic details of their hierarchical assembly.

From peptide-based material science to protein fibrils: discipline convergence in nanobiology

From poly(3,4-ethylenedioxythiophene) to poly(3,4-phenylenedioxythiophene): impact of the substitution of the ethylene bridge by the phenyl ring on the molecular properties.

Helical Dendronized Polymers with Chiral Second-Generation Dendrons: Atomistic View and Driving Forces for Structure Formation

Identification of the intrinsic conformational properties of 1-aminocyclobutane-1-carboxylic acid

In silico molecular engineering for a targeted replacement in a tumor-homing peptide

Influence of the Doping Level on the Interactions between Poly(3,4-ethylenedioxythiophene) and Plasmid DNA

Influence of the dye presence on the conformational preferences of CREKA, a tumor homing linear pentapeptide

Influence of the presence of small gas molecules in the structure of comblike polyacrylates: a Monte Carlo study.

Influence of the solvation model and the solvent on the gauche-trans equilibrium of 1,1,2-trichloroethane

Influence of the surrounding environment in re-naturalized β-barrel membrane proteins

Insights into amyloid structural formation and assembly through computational approaches

Integrating the intrinsic conformational preferences of noncoded α-amino acids modified at the peptide bond into the noncoded amino acids database

Intermolecular interactions in electron transfer through stretched helical peptides

Intrinsic conformational characteristics of alpha,alpha-diphenylglycine

Microscopic details of the sensing ability of 15-crown-5-ether functionalized poly(bithiophene)

Modeling an electronic conductor based on natural peptide sequences.

Modeling of a C-end rule peptide adsorbed onto gold nanoparticles.

Modeling the Tetraphenylalanine-PEG Hybrid Amphiphile: From DFT Calculations on the Peptide to Molecular Dynamics Simulations on the Conjugate ⬇️

Molecular Dynamics Simulations of Surfactant·Poly(α,l-glutamate) Complexes in Chloroform Solution: Influence of the Chemical Constitution of the Surfactant in the Molecular Organization

Molecular Dynamics Study of Complexes of Poly(glutamate) and Dodecyltrimethylammonium

Molecular dynamics of a calix[4]arene-containing polymer in dichloromethane solution: ability of the solvent molecules to fill the cavity of the macrocycle.

Molecular simulation of gas solubilities in crystalline poly(α-alkyl-β-?-aspartate)s

Motion and sorption of gas molecules in poly(octadecyl acrylate)

NCAD, a database integrating the intrinsic conformational preferences of non-coded amino acids