Lista de obras - Thereza A Soares - Dominio Público Uruguay

A Glycam-Based Force Field for Simulations of Lipopolysaccharide Membranes: Parametrization and Validation.

artículo científico publicado en 2012

A combined experimental and computational study of novel nanocage-based metal–organic frameworks for drug delivery

article

A second generation of 1,2,4-oxadiazole derivatives with enhanced solubility for inhibition of 3-hydroxykynurenine transaminase (HKT) from <i>Aedes aegypti</i>

artículo científico publicado en 2020

A thermo-responsive adsorbent-heater-thermometer nanomaterial for controlled drug release: (ZIF-8,EuxTby)@AuNP core-shell

artículo científico publicado en 2019

An improved nucleic acid parameter set for the GROMOS force field

Bioimaging, cellular uptake and dynamics in living cells of a lipophilic fluorescent benzothiadiazole at low temperature (4 °C)

article

Can Biomimetic Zinc Compounds Assist a (3 + 2) Cycloaddition Reaction? A Theoretical Perspective.

artículo científico publicado en 2017

Conformational Dynamics and Responsiveness of Weak and Strong Polyelectrolyte Brushes: Atomistic Simulations of Poly(dimethyl aminoethyl methacrylate) and Poly(2-(methacryloyloxy)ethyl trimethylammonium chloride)

scientific article published on 26 March 2019

Conformational variability of organophosphorus hydrolase upon soman and paraoxon binding.

artículo científico publicado en 2011

Designed benzothiadiazole fluorophores for selective mitochondrial imaging and dynamics

artículo científico publicado en 2014

Discovery of 1,2,4-oxadiazole derivatives as a novel class of noncompetitive inhibitors of 3-hydroxykynurenine transaminase (HKT) from Aedes aegypti

artículo científico publicado en 2019

Duffy binding-like 1α adhesin from Plasmodium falciparum recognizes ABH histo-blood group saccharide in a type specific manner

scientific article published on 30 November 2018

Editorial: Method and Data Sharing and Reproducibility of Scientific Results

artículo científico publicado en 2020

Effect of dimerization on the mechanism of action of aurein 1.2.

artículo científico publicado en 2016

Electrostatics and flexibility drive membrane recognition and early penetration by the antimicrobial peptide dendrimer bH1.

artículo científico publicado en 2013

Engineering an ultra-stable affinity reagent based on Top7.

artículo científico publicado en 2009

Enzyme specific activity in functionalized nanoporous supports.

artículo científico publicado en 2008

Fast and low-cost evaluation of hydroxykynurenine activity

artículo científico publicado en 2020

Hydration, ionic valence and cross-linking propensities of cations determine the stability of lipopolysaccharide (LPS) membranes

artículo científico publicado en 2014

Impact of the Molecular Environment on Thiol-Ene Coupling For Biofunctionalization and Conjugation

artículo científico publicado en 2016

Internal dynamics and ionization states of the macrophage migration inhibitory factor: comparison between wild-type and mutant forms.

artículo científico publicado en 2002

Investigations on human immunodeficiency virus type 1 integrase/DNA binding interactions via molecular dynamics and electrostatics calculations.

artículo científico publicado en 2000

Ionization state and molecular docking studies for the macrophage migration inhibitory factor: the role of lysine 32 in the catalytic mechanism

scientific article published on 01 May 2000

Membrane negative curvature induced by a hybrid peptide from pediocin PA-1 and plantaricin 149 as revealed by atomistic molecular dynamics simulations

artículo científico publicado en 2016

Modeling the electrostatic potential of asymmetric lipopolysaccharide membranes: the MEMPOT algorithm implemented in DelPhi.

artículo científico publicado en 2014

Molecular Dynamics of Organophosphorous Hydrolases Bound to the Nerve Agent Soman

artículo científico publicado en 2007

Molecular Simulation in Latin America: Coming of Age

scientific article published on 21 August 2019

Molecular basis of the structural stability of a Top7-based scaffold at extreme pH and temperature conditions.

artículo científico publicado en 2010

Molecular dynamics studies of alanine racemase: a structural model for drug design.

artículo científico publicado en 2003

Myricetin protects Galleria mellonella against Staphylococcus aureus infection and inhibits multiple virulence factors.

artículo científico publicado en 2017

NWChem: Past, present, and future

artículo científico publicado en 2020

Out of Sight, Out of Mind: The Effect of the Equilibration Protocol on the Structural Ensembles of Charged Glycolipid Bilayers

scientific article published on 04 November 2020

Outer Membrane Remodeling: The Structural Dynamics and Electrostatics of Rough Lipopolysaccharide Chemotypes

artículo científico publicado en 2014

Outlook on the Development and Application of Molecular Simulations in Latin America

artículo científico publicado en 2020

Phospholamban modulates the functional coupling between nucleotide domains in Ca-ATPase oligomeric complexes in cardiac sarcoplasmic reticulum.

artículo científico publicado en 2009

Polymyxin Binding to the Bacterial Outer Membrane Reveals Cation Displacement and Increasing Membrane Curvature in Susceptible but Not in Resistant Lipopolysaccharide Chemotypes

artículo científico publicado en 2017

Probing deep into the interaction of a fluorescent chalcone derivative and bovine serum albumin (BSA): an experimental and computational study.

artículo científico publicado en 2013

Revisiting the structural flexibility of the complex p21(ras)-GTP: the catalytic conformation of the molecular switch II.

artículo científico publicado en 2001

Rotational Profiler: A Fast, Automated, and Interactive Server to Derive Torsional Dihedral Potentials for Classical Molecular Simulations

artículo científico publicado en 2020

Single-Amino Acid Modifications Reveal Additional Controls on the Proton Pathway of [FeFe]-Hydrogenase

artículo científico publicado en 2016

SuAVE: A Tool for Analyzing Curvature-Dependent Properties in Chemical Interfaces

artículo científico publicado en 2019

The "pre-assembled state" of magainin 2 lysine-linked dimer determines its enhanced antimicrobial activity

scientific article published on 20 April 2018

The Effect of Temperature, Cations, and Number of Acyl Chains on the Lamellar to Non-Lamellar Transition in Lipid-A Membranes: A Microscopic View

scientific article published on 05 June 2012

The enzyme 3-hydroxykynurenine transaminase as potential target for 1,2,4-oxadiazoles with larvicide activity against the dengue vector Aedes aegypti

artículo científico publicado en 2013

The role of nonbonded interactions in the conformational dynamics of organophosphorous hydrolase adsorbed onto functionalized mesoporous silica surfaces

artículo científico publicado en 2010

Toward Chemically Resolved Computer Simulations of Dynamics and Remodeling of Biological Membranes

artículo científico publicado en 2017

Two isoreticular metal-organic frameworks with CdSO4-like topology: selective gas sorption and drug delivery.

artículo científico publicado en 2014

Validation of the 53A6 GROMOS force field

artículo científico publicado en 2005

Validation of the GROMOS force-field parameter set 45Alpha3 against nuclear magnetic resonance data of hen egg lysozyme.

artículo científico publicado en 2004

Lista de obras de Thereza A Soares

A Glycam-Based Force Field for Simulations of Lipopolysaccharide Membranes: Parametrization and Validation.

A combined experimental and computational study of novel nanocage-based metal–organic frameworks for drug delivery

A second generation of 1,2,4-oxadiazole derivatives with enhanced solubility for inhibition of 3-hydroxykynurenine transaminase (HKT) from <i>Aedes aegypti</i>

A thermo-responsive adsorbent-heater-thermometer nanomaterial for controlled drug release: (ZIF-8,EuxTby)@AuNP core-shell

An improved nucleic acid parameter set for the GROMOS force field

Bioimaging, cellular uptake and dynamics in living cells of a lipophilic fluorescent benzothiadiazole at low temperature (4 °C)

Can Biomimetic Zinc Compounds Assist a (3 + 2) Cycloaddition Reaction? A Theoretical Perspective.

Conformational Dynamics and Responsiveness of Weak and Strong Polyelectrolyte Brushes: Atomistic Simulations of Poly(dimethyl aminoethyl methacrylate) and Poly(2-(methacryloyloxy)ethyl trimethylammonium chloride)

Conformational variability of organophosphorus hydrolase upon soman and paraoxon binding.

Designed benzothiadiazole fluorophores for selective mitochondrial imaging and dynamics

Discovery of 1,2,4-oxadiazole derivatives as a novel class of noncompetitive inhibitors of 3-hydroxykynurenine transaminase (HKT) from Aedes aegypti

Duffy binding-like 1α adhesin from Plasmodium falciparum recognizes ABH histo-blood group saccharide in a type specific manner

Editorial: Method and Data Sharing and Reproducibility of Scientific Results

Effect of dimerization on the mechanism of action of aurein 1.2.

Electrostatics and flexibility drive membrane recognition and early penetration by the antimicrobial peptide dendrimer bH1.

Engineering an ultra-stable affinity reagent based on Top7.

Enzyme specific activity in functionalized nanoporous supports.

Fast and low-cost evaluation of hydroxykynurenine activity

Hydration, ionic valence and cross-linking propensities of cations determine the stability of lipopolysaccharide (LPS) membranes

Impact of the Molecular Environment on Thiol-Ene Coupling For Biofunctionalization and Conjugation

Internal dynamics and ionization states of the macrophage migration inhibitory factor: comparison between wild-type and mutant forms.

Investigations on human immunodeficiency virus type 1 integrase/DNA binding interactions via molecular dynamics and electrostatics calculations.

Ionization state and molecular docking studies for the macrophage migration inhibitory factor: the role of lysine 32 in the catalytic mechanism

Membrane negative curvature induced by a hybrid peptide from pediocin PA-1 and plantaricin 149 as revealed by atomistic molecular dynamics simulations

Modeling the electrostatic potential of asymmetric lipopolysaccharide membranes: the MEMPOT algorithm implemented in DelPhi.

Molecular Dynamics of Organophosphorous Hydrolases Bound to the Nerve Agent Soman

Molecular Simulation in Latin America: Coming of Age

Molecular basis of the structural stability of a Top7-based scaffold at extreme pH and temperature conditions.

Molecular dynamics studies of alanine racemase: a structural model for drug design.

Myricetin protects Galleria mellonella against Staphylococcus aureus infection and inhibits multiple virulence factors.

NWChem: Past, present, and future

Out of Sight, Out of Mind: The Effect of the Equilibration Protocol on the Structural Ensembles of Charged Glycolipid Bilayers

Outer Membrane Remodeling: The Structural Dynamics and Electrostatics of Rough Lipopolysaccharide Chemotypes

Outlook on the Development and Application of Molecular Simulations in Latin America

Phospholamban modulates the functional coupling between nucleotide domains in Ca-ATPase oligomeric complexes in cardiac sarcoplasmic reticulum.

Polymyxin Binding to the Bacterial Outer Membrane Reveals Cation Displacement and Increasing Membrane Curvature in Susceptible but Not in Resistant Lipopolysaccharide Chemotypes

Probing deep into the interaction of a fluorescent chalcone derivative and bovine serum albumin (BSA): an experimental and computational study.

Revisiting the structural flexibility of the complex p21(ras)-GTP: the catalytic conformation of the molecular switch II.

Rotational Profiler: A Fast, Automated, and Interactive Server to Derive Torsional Dihedral Potentials for Classical Molecular Simulations

Single-Amino Acid Modifications Reveal Additional Controls on the Proton Pathway of [FeFe]-Hydrogenase

SuAVE: A Tool for Analyzing Curvature-Dependent Properties in Chemical Interfaces

The "pre-assembled state" of magainin 2 lysine-linked dimer determines its enhanced antimicrobial activity

The Effect of Temperature, Cations, and Number of Acyl Chains on the Lamellar to Non-Lamellar Transition in Lipid-A Membranes: A Microscopic View

The enzyme 3-hydroxykynurenine transaminase as potential target for 1,2,4-oxadiazoles with larvicide activity against the dengue vector Aedes aegypti

The role of nonbonded interactions in the conformational dynamics of organophosphorous hydrolase adsorbed onto functionalized mesoporous silica surfaces

Toward Chemically Resolved Computer Simulations of Dynamics and Remodeling of Biological Membranes

Two isoreticular metal-organic frameworks with CdSO4-like topology: selective gas sorption and drug delivery.

Validation of the 53A6 GROMOS force field

Validation of the GROMOS force-field parameter set 45Alpha3 against nuclear magnetic resonance data of hen egg lysozyme.