Short oligoalanine helical peptides for supramolecular nanopore assembly and protein cytosolic delivery
Membrane targeting antimicrobial cyclic peptide nanotubes–an experimental and computational study
The Lord of the NanoRings: Cyclodextrins and the battle against SARS-CoV-2
An immersive journey to the molecular structure of SARS-CoV-2: Virtual reality in COVID-19
Highly viscoelastic films at the water/air interface: α-Cyclodextrin with anionic surfactants
In Vitro–In Silico Modeling Approach to Rationally Designed Simple and Versatile Drug Delivery Systems
Parallel versus antiparallel β‐sheet structure in cyclic peptide hybrids containing γ‐or δ‐cyclic amino acids
Rings, Hexagons, Hetals, and Dipolar Moment Sink-Sources: The Fanciful Behavior of Water around Cyclodextrin Complexes
Delving into the origin of destructive inflammation in COVID-19: a betrayal of natural host defense peptides?
Rings, Hexagons, Petals, and Dipolar Moment Sink-Sources: The Fanciful Behavior of Water around Cyclodextrin Complexes
Skeletal diversity in Pt-and Au-catalyzed annulations of allenedienes: dissecting unconventional mechanistic pathways
Tight Xenon Confinement in a Crystalline Sandwich‐like Hydrogen‐Bonded Dimeric Capsule of a Cyclic Peptide
Rhodium‐Catalyzed Annulation of ortho‐Alkenyl Anilides with Alkynes: Formation of Unexpected Naphthalene Adducts
Competitive double-switched self-assembled cyclic peptide nanotubes: a dual internal and external control
Rhodium‐Catalyzed Annulation of ortho‐Alkenyl Anilides with Alkynes: Formation of Unexpected Naphthalene Adducts
Thermodynamic and Kinetic Analysis of Isothermal Titration Calorimetry Experiments by Using KinITC in AFFINImeter
Thermodynamic and Kinetic Analysis of Isothermal Titration Calorimetry Experiments by Using KinITC in AFFINImeter
AFFINImeter: A software to analyze molecular recognition processes from experimental data
2018
A single mutation is sufficient to modify the metal selectivity and specificity of a eukaryotic manganese superoxide dismutase to encompass iron
GADDLE Maps: General Algorithm for Discrete Object Deformations Based on Local Exchange Maps
Design and applications of cyclic peptides
A strategy based on thermal flexibility to design triosephosphate isomerase proteins with increased or decreased kinetic stability
2017
University of Porto, Porto, Portugal
Platinum Complex Encapsulated in Self-Assembling Cyclic Peptide Dimers
Palladium-Catalyzed Formal (5 + 2) Annulation between ortho-Alkenylanilides and Allenes
Palladium-catalyzed formal (5+ 2) annulation between ortho-alkenylanilides and allenes
Hydrazone-modulated peptides for efficient gene transfection
Unha enxeñeira ou científica en cada cole
Pore-and Channel-Forming Peptides and Their Mimetics
Hydrazone-modulated peptides for efficient gene transfection
Interplay between protein kinetic stability and thermal flexibility
Correction to molecular dynamics simulations of phosphatidylcholine membranes: a comparative force field study
Interplay between protein kinetic stability and thermal flexibility
2016
Cyclo-lib: a database of computational molecular dynamics simulations of cyclodextrins
Palladium(II)-Catalyzed Annulation between ortho-Alkenylphenols and Allenes. Key Role of the Metal Geometry in Determining the Reaction Outcome
Lipid bilayer membrane perturbation by embedded nanopores: A simulation study
A designed DNA binding motif that recognizes extended sites and spans two adjacent major grooves
Self-assembling α, γ-cyclic peptides that generate cavities with tunable properties
Complex behavior of aqueous α-cyclodextrin solutions. Interfacial morphologies resulting from bulk aggregation
Joining thermodynamics and kinetics by kinITC
STAND: surface tension for aggregation number determination
Extending ITC to Kinetics with kinITC
2015
Self-assembly of silver metal clusters of small atomicity on cyclic peptide nanotubes
Molecular dynamics simulations for designing biomimetic pores based on internally functionalized self-assembling α, γ-peptide nanotubes
Key structural differences between TbTIM and TcTIM revealed by thermal unfolding molecular dynamics simulations
Effect of Ionization on the Behavior of n-Eicosanephosphonic Acid Monolayers at the Air/Water Interface. Experimental Determinations and Molecular Dynamics …
Implementation of kinITC into AFFINImeter
2014
Membrane-targeted self-assembling cyclic peptide nanotubes
Self‐Sorting of Cyclic Peptide Homodimers into a Heterodimeric Assembly Featuring an Efficient Photoinduced Intramolecular Electron‐Transfer Process
Surface adsorption and bulk aggregation of cyclodextrins by computational molecular dynamics simulations as a function of temperature: α-CD vs β-CD
Key structural arrangements at the C-terminus domain of CETP suggest a potential mechanism for lipid-transfer activity
2013
Effect of organochloride guest molecules on the stability of homo/hetero self-assembled α, γ-cyclic peptide structures: A computational study toward the control of nanotube length
Rhodium (III)-catalyzed intramolecular annulations involving amide-directed C–H activations: synthetic scope and mechanistic studies
The “True” Affinities of Metal Cations to p‐Sulfonatocalix[4]arene: A Thermodynamic Study at Neutral pH Reveals a Pitfall Due to Salt Effects in Microcalorimetry
Testing the effect of the cavity size and the number of molecular substitutions in host–guest complexes formed by 2-hydroxypropyl-cyclodextrins and n-octyl-β-D-glucopyranoside
Cooperative Assembly of Discrete Stacked Aggregates Driven by Supramolecular Host–Guest Complexation
Intermediate structures for higher level arrangements: catching disk-like micelles in decane phosphonic acid aqueous solutions
Proteins in Solution and at Interfaces
2012
Defining the nature of thermal intermediate in 3 state folding proteins: apoflavodoxin, a study case
Palladium-catalyzed conjugate addition of terminal alkynes to enones
Designing biomimetic pores based on carbon nanotubes
Synthesis of supramolecular nanotubes
Palladium-Catalyzed Conjugate Addition of Terminal Alkynes to Enones
Transmembrane ion transport by self-assembling α, γ-peptide nanotubes Chem
Mechanistic study on the palladium-catalyzed (3+ 2) intramolecular cycloaddition of alk-5-enylidenecyclopropanes
Transmembrane ion transport by self-assembling α, γ-peptide nanotubes
Molecular Dynamics Simulations of Membrane Proteins: Getting the Details Right
Molecular Dynamics Simulations of Phosphatidylcholine Membranes: A Comparative Force Field Study
Multiscale molecular dynamics simulations of micelles: coarse-grain for self-assembly and atomic resolution for finer details
2011
Structural analysis of an equilibrium folding intermediate in the apoflavodoxin native ensemble by small-angle X-ray scattering
A Critical Approach to the Thermodynamic Characterization of Inclusion Complexes: Multiple-Temperature Isothermal Titration Calorimetric Studies of Native Cyclodextrins with …
Hydrogenated/fluorinated catanionic surfactants as potential templates for nanostructure design
Molecular Dynamics Simulations Reveal Insights into Key Structural Elements of Adenosine Receptors.
Exploring the conformational dynamics and membrane interactions of PorB from C. glutamicum: A multi-scale molecular dynamics simulation study
2010
Mechanical thrombectomy with the solitaire™ AB device in large artery occlusions of the anterior circulation: a pilot study: PO10003
Interaction and dimerization energies in methyl-blocked α, γ-peptide nanotube segments
On the Self-Assembly of a Highly Selective Benzothiazole-Based TIM Inhibitor in Aqueous Solution
Similarities and Differences Between Cyclodextrin− Sodium Dodecyl Sulfate Host− Guest Complexes of Different Stoichiometries: Molecular Dynamics Simulations at Several Temperatures
2009
Process of obtaining taxosteroids and precursors thereof
Theoretical characterization of the dynamical behavior and transport properties of α, γ-peptide nanotubes in solution
α, γ-Cyclic peptide ensembles with a hydroxylated cavity
Introduction to Molecular Dynamics Simulations for Biological Systems
Langmuir Monolayers of a Hydrogenated/Fluorinated Catanionic Surfactant: From the Macroscopic to the Nanoscopic Size Scale
Conformational effects of lys191 in the human gonadotrophin-releasing hormone receptor (hGnRHR). Mutagenesis and molecular dynamics simulations studies
Conformational effects of Lys191 in the human GnRH receptor: mutagenesis and molecular dynamics simulations studies.
Surface films of short fluorocarbon–hydrocarbon diblocks studied by molecular dynamics simulations: Spontaneous formation of elongated hemimicelles
2008
Palladium‐Catalysed [3+ 2] Cycloaddition of Alk‐5‐ynylidenecyclopropanes to Alkynes: A Mechanistic DFT Study
A small molecular size system giving unexpected surface effects: α-Cyclodextrin+ sodium dodecyl sulfate in water
Modeling and molecular dynamics simulation of the human gonadotropin-releasing hormone receptor in a lipid bilayer
Functional and structural roles of conserved cysteine residues in the carboxyl-terminal domain of the follicle-stimulating hormone receptor in human embryonic kidney 293 cells
Molecular dynamics study of triosephosphate isomerase from Trypanosoma cruzi in water/decane mixtures
2007
Dienyne Ring‐Closing Metathesis Approach for the Construction of Taxosteroids
Feasibility of associative mechanism in enyne metathesis catalyzed by grubbs complexes
Thermodynamics of mixing tetrahydrofuran with 1-alkanols and excess enthalpies of homomorphy-related systems
Cyclodextrin-based self-assembled nanotubes at the water/air interface
A proposal for the estimation of binary mixture activity coefficients from surface tension measurements throughout the entire concentration range
On the characterization of host− guest complexes: surface tension, calorimetry, and molecular dynamics of cyclodextrins with a non-ionic surfactant
Thermodynamics of mixing tetrahydropyran with 1-alkanols and excess enthalpies of homomorphy-related systems
2006
Palladium-catalyzed [3+ 2] intramolecular cycloaddition of alk-5-enylidenecyclopropanes
Reacciones de formación de sistemas policíclicos: I. Síntesis de taxoesteroides mediante metátesis de dieninos. II. Estudios teóricos de reacciones de ciclación de metátesis y …
2005
RCM for the Construction of Novel Steroid-like Polycyclic Systems. 1. Studies on the Synthesis of a PreD3-D3 Transition State Analogue
Oxygen and hydrogen isotopic signatures of large atmospheric ice conglomerations
A molecular dynamics study of the formation, stability, and oligomerization state of two designed coiled coils: possibilities and limitations
Application of the Extended Langmuir model to surface tension data of binary liquid mixtures
2004
Tandem RCM of dienynes for the construction of taxol-type carbocyclic systems
The standard Gibbs energy of adsorption from the bulk at the surface of liquid mixtures: reinterpretation of Traube’s rule: Analysis of the ΔadsG0 contributions under the …
Thermodynamics of mixtures involving some linear or cyclic ketones and cyclic ethers. 4. Systems containing 1, 3-dioxolane
Excess volumes and isobaric heat capacities of diisopropyl ether with several alkanols at 298.15 K: Application of the symmetrical extended real associated solution model
2003
Thermodynamics of the interaction between hydroxypropyl-α-cyclodextrin and alkanols in aqueous solutions
Thermodynamics of mixtures involving some linear or cyclic ketones and cyclic ethers. 2. Systems containing tetrahydropyran
Refractive indices, molar volumes and molar refractions of binary liquid mixtures: concepts and correlations
2002
Refractive indexes of binary mixtures of tetrahydrofuran with 1-alkanols at 25 C and temperature dependence of n and ρ for the pure liquids
Activity coefficients at infinite dilution from surface tension data
Thermodynamics of mixtures involving some linear or cyclic ketones and cyclic ethers. 1. Systems containing tetrahydrofuran
2001
Excess molar enthalpies of tetrahydrofuran or diisopropyl ether+ 1-alkanols at 298.15 K, using a newly designed flow mixing cell for an isothermal microcalorimeter
Extended Langmuir isotherm for binary liquid mixtures
A comprehensive approach to the surface tension of binary liquid mixtures
2000
Re-examination and symmetrization of the adjustable parameters of the ERAS model: Review on its formulation and application
Prediction of excess volumes and excess surface tensions from experimental refractive indices
1999
Heat capacities, excess enthalpies, and volumes of mixtures containing cyclic ethers. 5. Binary systems {1, 3-dioxolane+ 1-alkanols}
Heat capacities, excess enthalpies, and volumes of mixtures containing cyclic ethers. 4. Binary systems 1, 4-dioxane+ 1-alkanols
Surface tensions and refractive indices of (tetrahydrofuran+ n-alkanes) atT= 298.15 K