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Authors whose works are in public domain in at least one jurisdiction

List of works by Thereza A Soares

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

scientific article

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>

scientific article published on 09 December 2020

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

scientific article published on 25 April 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.

scientific article published on 26 October 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.

scientific article published on 5 December 2011

Designed benzothiadiazole fluorophores for selective mitochondrial imaging and dynamics

scientific article published on 21 October 2014

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

scientific article published on 09 December 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

scientific article published on 01 December 2020

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

scientific article

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

scientific article

Engineering an ultra-stable affinity reagent based on Top7.

scientific article published on 25 March 2009

Enzyme specific activity in functionalized nanoporous supports.

scientific article

Fast and low-cost evaluation of hydroxykynurenine activity

scientific article published on 02 July 2020

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

scientific article published in January 2014

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

scientific article published on 11 August 2016

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

scientific article published in November 2002

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

scientific article published in March 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

scientific article

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

scientific article

Molecular Dynamics of Organophosphorous Hydrolases Bound to the Nerve Agent Soman

scientific article published in July 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.

scientific article published on 6 February 2010

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

scientific article published in October 2003

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

scientific article

NWChem: Past, present, and future

scientific article published on 01 May 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

scientific article published on 21 May 2014

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

scientific article published on 01 February 2020

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

scientific article published on March 2009

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

scientific article published on 14 August 2017

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

scientific article published on 16 May 2013

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

scientific article published in December 2001

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

scientific article published on 19 November 2020

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

scientific article

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

scientific article published on 23 September 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

scientific article

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

scientific article

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

scientific article published on 14 July 2017

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

scientific article published in December 2014

Validation of the 53A6 GROMOS force field

scientific article

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

scientific article

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