Search Results - "Filipe, Hugo A. L"

Interaction of Hoechst 33342 with POPC Membranes at Different pH Values by Cordeiro, Margarida M, Filipe, Hugo A L, Santos, Patrícia Dos, Samelo, Jaime, Ramalho, João P Prates, Loura, Luís M S, Moreno, Maria J

“…Hoechst 33342 (H33342) is a fluorescent probe that is commonly used to stain the DNA of living cells. To do so, it needs to interact with and permeate through…”
Get full text

How To Tackle the Issues in Free Energy Simulations of Long Amphiphiles Interacting with Lipid Membranes: Convergence and Local Membrane Deformations by Filipe, Hugo A. L, Moreno, Maria João, Róg, Tomasz, Vattulainen, Ilpo, Loura, Luís M. S

“…One of the great challenges in membrane biophysics is to find a means to foster the transport of drugs across complex membrane structures. In this spirit, we…”
Get full text

Permeation of a Homologous Series of NBD-Labeled Fatty Amines through Lipid Bilayers: A Molecular Dynamics Study by Filipe, Hugo A L, Loura, Luís M S, Moreno, Maria João

“…Permeation through biomembranes is ubiquitous for drugs to reach their active sites. Asymmetry of the cell plasma membrane (PM) has been described as having an…”
Get full text

Interaction of Near-Infrared (NIR)-Light Responsive Probes with Lipid Membranes: A Combined Simulation and Experimental Study by Filipe, Hugo A L, Moreira, André F, Miguel, Sónia P, Ribeiro, Maximiano P, Coutinho, Paula

“…Cancer is considered a major societal challenge for the next decade worldwide. Developing strategies for simultaneous diagnosis and treatment has been…”
Get full text

Molecular Dynamics Simulations: Advances and Applications by Filipe, Hugo A L, Loura, Luís M S

“…Molecular dynamics (MD) simulations have led to great advances in many scientific disciplines, such as chemical physics, materials science, and biophysics…”
Get full text

Interaction of 7-Nitrobenz-2-oxa-1,3-diazol-4-yl-Labeled Fatty Amines with 1-Palmitoyl, 2-Oleoyl-sn-glycero-3-phosphocholine Bilayers: A Molecular Dynamics Study by Filipe, Hugo A. L, Moreno, Maria João, Loura, Luís M. S

“…A complete homologous series of fluorescent 7-nitrobenz-2-oxa-1,3-diazol-4-yl (NBD)-labeled fatty amines of varying alkyl chain length, NBD-C n , inserted in…”
Get full text

Modeling Gd3+ Complexes for Molecular Dynamics Simulations: Toward a Rational Optimization of MRI Contrast Agents by Oliveira, Alexandre C., Filipe, Hugo A. L., Ramalho, João P. Prates, Salvador, Armindo, Geraldes, Carlos F. G. C., Moreno, Maria João, Loura, Luís M. S.

“…The correct parametrization of lanthanide complexes is of the utmost importance for their characterization using computational tools such as molecular dynamics…”
Get full text

The Secret Lives of Fluorescent Membrane Probes as Revealed by Molecular Dynamics Simulations by Filipe, Hugo A L, Moreno, Maria João, Loura, Luís M S

“…Fluorescent probes have been employed for more than half a century to study the structure and dynamics of model and biological membranes, using spectroscopic…”
Get full text

Fluorescent Probes cis - and trans -Parinaric Acids in Fluid and Gel Lipid Bilayers: A Molecular Dynamics Study by Oliveira, Alexandre C, Filipe, Hugo A L, Loura, Luís M S

“…Fluorescence probes are indispensable tools in biochemical and biophysical membrane studies. Most of them possess extrinsic fluorophores, which often…”
Get full text

Synthesis and Characterization of a Lipidic Alpha Amino Acid: Solubility and Interaction with Serum Albumin and Lipid Bilayers by Filipe, Hugo A. L., Coreta-Gomes, Filipe M., Velazquez-Campoy, Adrian, Almeida, Ana R., Peixoto, Andreia F., Pereira, Mariette M., Vaz, Winchil L. C., Moreno, Maria J.

“…The lipidic α-amino acid with 11 carbons in the alkyl lateral chain (α-aminotridecanoic acid) was synthesized via multicomponent hydroformylation/Strecker…”
Get full text

Interactions between Rhodamine Dyes and Model Membrane Systems-Insights from Molecular Dynamics Simulations by Magalhães, Nisa, Simões, Guilherme M, Ramos, Cristiana, Samelo, Jaime, Oliveira, Alexandre C, Filipe, Hugo A L, Ramalho, João P Prates, Moreno, Maria João, Loura, Luís M S

“…rhodamines are dyes widely used as fluorescent tags in cell imaging, probing of mitochondrial membrane potential, and as P-glycoprotein model substrates. In…”
Get full text

Quantitative Assessment of Methods Used To Obtain Rate Constants from Molecular Dynamics SimulationsTranslocation of Cholesterol across Lipid Bilayers by Filipe, Hugo A. L, Javanainen, Matti, Salvador, Armindo, Galvão, Adelino M, Vattulainen, Ilpo, Loura, Luís M. S, Moreno, Maria João

“…Accurately calculating rate constants of macroscopic chemical processes from molecular dynamics simulations is a long-sought but elusive goal. The problem is…”
Get full text

Effect of Protein Flexibility from Coarse-Grained Elastic Network Parameterizations on the Calculation of Free Energy Profiles of Ligand Binding by Filipe, Hugo A. L, Esteves, Margarida I. M, Henriques, César A, Antunes, Filipe E

“…The characterization of the affinity and binding mechanism of specific molecules to a protein active site is scientifically and industrially relevant for many…”
Get full text

Fluorescence of nitrobenzoxadiazole (NBD)-labeled lipids in model membranes is connected not to lipid mobility but to probe location by Amaro, Mariana, Filipe, Hugo A L, Prates Ramalho, J P, Hof, Martin, Loura, Luís M S

“…Nitrobenzoxadiazole (NBD)-labeled lipids are popular fluorescent membrane probes. However, the understanding of important aspects of the photophysics of NBD…”
Get more information

Interaction of Bile Salts With Lipid Bilayers: An Atomistic Molecular Dynamics Study by Neves, Maria C, Filipe, Hugo A L, Reis, Rita Leones, Prates Ramalho, João P, Coreta-Gomes, Filipe, Moreno, Maria J, Loura, Luis M S

“…Bile salts (BS) are biosurfactants crucial for emulsification and intestinal absorption of cholesterol and other hydrophobic compounds such as vitamins and…”
Get full text

Interaction of a Homologous Series of Amphiphiles with P-glycoprotein in a Membrane Environment-Contributions of Polar and Non-Polar Interactions by Moreno, Maria João, Filipe, Hugo A L, Cunha, Susana V P, Ramos, Cristiana V, Martins, Patrícia A T, Abel, Biebele, Loura, Luís M S, Ambudkar, Suresh V

“…The transport of drugs by efflux transporters in biomembranes limits their bioavailability and is a major determinant of drug resistance development by cancer…”
Get full text

Behaviour of NBD-head group labelled phosphatidylethanolamines in POPC bilayers: a molecular dynamics study by Filipe, Hugo A L, Santos, Lennon S, Prates Ramalho, J P, Moreno, Maria João, Loura, Luís M S

“…A complete homologous series of fluorescent phosphatidylethanolamines (diCnPE), labelled at the head group with a 7-nitrobenz-2-oxa-1,3-diazo-4-yl(NBD)…”
Get more information

Interaction of NBD-labelled fatty amines with liquid-ordered membranes: a combined molecular dynamics simulation and fluorescence spectroscopy study by Filipe, Hugo A L, Bowman, David, Palmeira, Tiago, Cardoso, Renato M S, Loura, Luís M S, Moreno, Maria João

“…A complete homologous series of fluorescent 7-nitrobenz-2-oxa-1,3-diazol-4-yl-(NBD) labelled fatty amines of varying alkyl chain lengths, NBD-Cn, inserted in…”
Get more information

Antiviral and antibacterial activity of hand sanitizer and surface disinfectant formulations by Filipe, Hugo A.L., Fiuza, Sónia M., Henriques, César A., Antunes, Filipe E.

“…[Display omitted] Emergent diseases caused by viral and bacterial infections have proven to be a current and future challenge. The occurrence of these diseases…”
Get full text

Interaction of MRI Contrast Agent [Gd(DOTA)]− with Lipid Membranes: A Molecular Dynamics Study by Oliveira, Alexandre C., Filipe, Hugo A. L., Geraldes, Carlos F.G.C., Voth, Gregory A., Moreno, Maria João, Loura, Luís M. S.

“…Contrast agents are important imaging probes in clinical MRI, allowing the identification of anatomic changes that otherwise would not be possible. Intensive…”
Get full text