Zobrazeno 1 - 10
of 218
pro vyhledávání: '"Francesc Mas"'
Publikováno v:
Biophysica, Vol 4, Iss 1, Pp 107-127 (2024)
A coarse-grained model of linear polyfunctional weak charged biopolymers was implemented, formed of different proportions of acid-base groups resembling the composition of humic substances. These substances are mainly present in dissolved organic mat
Externí odkaz:
https://doaj.org/article/4797e3ee6cc345b5b20f886b1805a172
Autor:
Adrián Povo-Retana, Marco Fariñas, Rodrigo Landauro-Vera, Marina Mojena, Carlota Alvarez-Lucena, Miguel A. Fernández-Moreno, Antonio Castrillo, Juan Vladimir de la Rosa Medina, Sergio Sánchez-García, Carles Foguet, Francesc Mas, Silvia Marin, Marta Cascante, Lisardo Boscá
Publikováno v:
Frontiers in Immunology, Vol 14 (2023)
In recent years, the central role of cell bioenergetics in regulating immune cell function and fate has been recognized, giving rise to the interest in immunometabolism, an area of research focused on the interaction between metabolic regulation and
Externí odkaz:
https://doaj.org/article/8c93cd93dcf841ecb1190e4b14b667a4
Autor:
Leila Saranjam, Miroslava Nedyalkova, Elisabet Fuguet, Vasil Simeonov, Francesc Mas, Sergio Madurga
Publikováno v:
Molecules, Vol 28, Iss 15, p 5729 (2023)
This study focuses on determining the partition coefficients (logP) of a diverse set of 63 molecules in three distinct micellar systems: hexadecyltrimethylammonium bromide (HTAB), sodium cholate (SC), and lithium perfluorooctanesulfonate (LPFOS). The
Externí odkaz:
https://doaj.org/article/86eee4e5a0234001a3bffa9839cf2595
Publikováno v:
Polymers, Vol 15, Iss 12, p 2680 (2023)
This article reviews the state of the art of the studies on charge regulation (CR) effects in flexible weak polyelectrolytes (FWPE). The characteristic of FWPE is the strong coupling of ionization and conformational degrees of freedom. After introduc
Externí odkaz:
https://doaj.org/article/33d5e69bf8854efdb24474955c6c612c
Publikováno v:
Polymers, Vol 13, Iss 21, p 3823 (2021)
(1) Background: Main Protease (Mpro) is an attractive therapeutic target that acts in the replication and transcription of the SARS-CoV-2 coronavirus. Mpro is rich in residues exposed to protonation/deprotonation changes which could affect its enzyma
Externí odkaz:
https://doaj.org/article/dbb96d94078d44d4b0c1278f7c43fb15
Publikováno v:
Polymers, Vol 13, Iss 19, p 3311 (2021)
An accurate description of the protonation state of amino acids is essential to correctly simulate the conformational space and the mechanisms of action of proteins or other biochemical systems. The pH and the electrochemical environments are decisiv
Externí odkaz:
https://doaj.org/article/ce128afdd805437895f2c112a2b653e5
Autor:
Leila Saranjam, Elisabet Fuguet, Miroslava Nedyalkova, Vasil Simeonov, Francesc Mas, Sergio Madurga
Publikováno v:
Symmetry, Vol 13, Iss 9, p 1750 (2021)
A computational methodology using Density-Functional Theory (DFT) calculations was developed to determine the partition coefficient of a compound in a solution of Sodium Dodecyl Sulfate (SDS) micelles. Different sets of DFT calculations were used to
Externí odkaz:
https://doaj.org/article/66a8acf4705c4938b5d32c6fdebc1ac6
Publikováno v:
Polymers, Vol 13, Iss 1, p 99 (2020)
Solvent pH is an important property that defines the protonation state of the amino acids and, therefore, modulates the interactions and the conformational space of the biochemical systems. Generally, this thermodynamic variable is poorly considered
Externí odkaz:
https://doaj.org/article/cf307ca038654490aa1c99527b6e82bb
Publikováno v:
Polymers, Vol 12, Iss 11, p 2713 (2020)
The effect of pH on the supramolecular structure of Helicobacter pylori urease was studied by means of molecular dynamics simulations at seven different pHs. Appropriate urease charge distributions were calculated using a semi-grand canonical Monte C
Externí odkaz:
https://doaj.org/article/d16c2824fa4049938d5e959fbf9e9b95
Publikováno v:
Dipòsit Digital de la UB
Universidad de Barcelona
Universidad de Barcelona
For the discovery of treatments against synucleinopathies, it is necessary to unravel and fully understand the mechanism of fibrillation of proteins involved. Among them, a-synuclein (aS) plays a key role in the development of these diseases through