Výsledky vyhledávání - "Cristian Privat"

Molecular dynamics simulations of an α-synuclein NAC domain fragment with a ff14IDPSFF IDP-specific force field suggest β-sheet intermediate states of fibrillation

Autor: Jaime Rubio Martinez, Francesc Mas, Sergio Madurga, Cristian Privat

Publikováno v: Dipòsit Digital de la UB
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

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e9c14c0ec258c77d52dcd9f92431aa8b
https://pubmed.ncbi.nlm.nih.gov/35912724

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Unravelling Constant pH Molecular Dynamics in Oligopeptides with Explicit Solvation Model

Autor: Sergio Madurga, Cristian Privat, Francesc Mas, Jaime Rubio-Martinez

Publikováno v: Polymers
Volume 13
Issue 19
Dipòsit Digital de la UB
Universidad de Barcelona
Polymers, Vol 13, Iss 3311, 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://explore.openaire.eu/search/publication?articleId=doi_dedup___::7cd0aa5569e9e28dc0e1542d271adfdb

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On the Use of the Discrete Constant pH Molecular Dynamics to Describe the Conformational Space of Peptides

Autor: Cristian Privat, Francesc Mas, Sergio Madurga, Jaime Rubio-Martinez

Publikováno v: Polymers
Volume 13
Issue 1
Dipòsit Digital de la UB
Universidad de Barcelona
Polymers, Vol 13, Iss 99, p 99 (2021)

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://explore.openaire.eu/search/publication?articleId=doi_dedup___::d8e5fd75a227f0cb168b87a0c5de8605

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Fragment Dissolved molecular dynamics: A systematic and efficient method to locate binding sites

Autor: Jaime Rubio-Martinez, Cristian Privat, José M. Granadino-Roldán, Juan J. Perez, Jordi Bonet, M. S. Tomás

Publikováno v: Dipòsit Digital de la UB
Universidad de Barcelona
UPCommons. Portal del coneixement obert de la UPC
Universitat Politècnica de Catalunya (UPC)

Diverse computational methods to support Fragment-based drug discovery (FBDD) are available in the literature. Despite their demonstrated efficacy to support FBDD campaigns, they exhibit some drawbacks such as protein denaturation or ligand aggregati

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9ca8d77b95e11bea3947c0006bd164ea
http://hdl.handle.net/2445/188360

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Multigram scale synthesis of polycyclic lactones and evaluation of antitumor and other biological properties

Autor: Maria Dolors Pujol, Jaime Rubio-Martinez, Laura Grau, Daniela Presa, Miquel Viñas, M. Romero, Jordi Morral, Cristian Privat-Contreras, Klaus Pors

Publikováno v: Dipòsit Digital de la UB
Universidad de Barcelona

An efficient four-step synthesis of tetracyclic lactones from 1,4-benzodioxine-2-carboxylic acid was developed. Ellipticine derivatives exhibit antitumor activity however only a few derivatives without carbazole subunit have been studied to date. Her

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a57d034004c3ca556f5ba4a2f730f7bb
https://pubmed.ncbi.nlm.nih.gov/31675512

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