Can molecular dynamics simulations improve the structural accuracy and virtual screening performance of GPCR models?

Autor: Jon Kapla, Ismael Rodríguez-Espigares, Flavio Ballante, Jana Selent, Jens Carlsson

Publikováno v: PLoS Computational Biology, Vol 17, Iss 5, p e1008936 (2021)

The determination of G protein-coupled receptor (GPCR) structures at atomic resolution has improved understanding of cellular signaling and will accelerate the development of new drug candidates. However, experimental structures still remain unavaila

Externí odkaz: https://doaj.org/article/d723d0eb02b44b689478863194ed2051

Electron Paramagnetic Resonance Gives Evidence for the Presence of Type 1 Gonadotropin-Releasing Hormone Receptor (GnRH-R) in Subdomains of Lipid Rafts

Autor: Tilen Koklič, Alenka Hrovat, Ramon Guixà-González, Ismael Rodríguez-Espigares, Damaris Navio, Robert Frangež, Matjaž Uršič, Valentina Kubale, Ana Plemenitaš, Jana Selent, Marjeta Šentjurc, Milka Vrecl

Publikováno v: Molecules, Vol 26, Iss 4, p 973 (2021)

This study investigated the effect of type 1 gonadotropin releasing hormone receptor (GnRH-R) localization within lipid rafts on the properties of plasma membrane (PM) nanodomain structure. Confocal microscopy revealed colocalization of PM-localized

Externí odkaz: https://doaj.org/article/6361fdf338ce469b85bdbd6aed674a55

Can molecular dynamics simulations improve the structural accuracy and virtual screening performance of GPCR models?

Autor: Jens Carlsson, Jana Selent, Ismael Rodríguez-Espigares, Jon Kapla, Flavio Ballante

Publikováno v: PLoS Computational Biology
PLoS Computational Biology, Vol 17, Iss 5, p e1008936 (2021)

The determination of G protein-coupled receptor (GPCR) structures at atomic resolution has improved understanding of cellular signaling and will accelerate the development of new drug candidates. However, experimental structures still remain unavaila

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::594ac5b50f54d0ff39ccef6203698fa3
http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-451593

GPCRmd uncovers the dynamics of the 3D-GPCRome

Autor: Minos-Timotheos Matsoukas, David E. Gloriam, Ismael Rodríguez-Espigares, Agnieszka Sztyler, Davide Provasi, Arnau Cordomí, Peter Kolb, David Aranda-García, Toni Giorgino, Ferran Sanz, Mariona Torrens-Fontanals, Peter W. Hildebrand, Maria Marti-Solano, Mireia Olivella, Alejandro Varela-Rial, Gianni De Fabritiis, José Carlos Gómez-Tamayo, Laura Pérez-Benito, Tomasz Maciej Stepniewski, Eduardo Mayol, Silvana Vasile, Slawomir Filipek, Ulrich Zachariae, Jens Carlsson, Dorota Latek, Harel Weinstein, Gáspár Pándy-Szekeres, Przemyslaw Miszta, Willem Jespers, Nathalie Worp, Mireia Jiménez-Rosés, Juan Manuel Ramírez-Anguita, Marta Filizola, George Khelashvili, Angel Gonzalez, Brian Medel Lacruz, Pierre Matricon, Iván Rodríguez-Torrecillas, Xavier Deupi, Adrián Morales-Pastor, Jessica Sallander, Hugo Gutiérrez-de-Terán, Johanna K. S. Tiemann, Jana Selent, Jon Kapla, Ramon Guixà-González, Santiago Ríos

Publikováno v: Nature Methods
Nature methods (Online) 17 (2020): 777–787. doi:10.1038/s41592-020-0884-y
info:cnr-pdr/source/autori:Rodríguez-Espigares, Ismael; Torrens-Fontanals, Mariona; Tiemann, Johanna K.S.; Aranda-García, David; Ramírez-Anguita, Juan Manuel; Stepniewski, Tomasz Maciej; Worp, Nathalie; Varela-Rial, Alejandro; Morales-Pastor, Adrián; Medel-Lacruz, Brian; Pándy-Szekeres, Gáspár; Mayol, Eduardo; Giorgino, Toni; Carlsson, Jens; Deupi, Xavier; Filipek, Slawomir; Filizola, Marta; Gómez-Tamayo, José Carlos; Gonzalez, Angel; Gutiérrez-de-Terán, Hugo; Jiménez-Rosés, Mireia; Jespers, Willem; Kapla, Jon; Khelashvili, George; Kolb, Peter; Latek, Dorota; Marti-Solano, Maria; Matricon, Pierre; Matsoukas, Minos Timotheos; Miszta, Przemyslaw; Olivella, Mireia; Perez-Benito, Laura; Provasi, Davide; Ríos, Santiago; R. Torrecillas, Iván; Sallander, Jessica; Sztyler, Agnieszka; Vasile, Silvana; Weinstein, Harel; Zachariae, Ulrich; Hildebrand, Peter W.; De Fabritiis, Gianni; Sanz, Ferran; Gloriam, David E.; Cordomi, Arnau; Guixà-González, Ramon; Selent, Jana/titolo:GPCRmd uncovers the dynamics of the 3D-GPCRome/doi:10.1038%2Fs41592-020-0884-y/rivista:Nature methods (Online)/anno:2020/pagina_da:777/pagina_a:787/intervallo_pagine:777–787/volume:17

G-protein-coupled receptors (GPCRs) are involved in numerous physiological processes and are the most frequent targets of approved drugs. The explosion in the number of new three-dimensional (3D) molecular structures of GPCRs (3D-GPCRome) over the la

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0cb6367e2808eb6eb81235f76f7853ad

Publisher Correction: GPCRmd uncovers the dynamics of the 3D-GPCRome

Autor: Johanna K. S. Tiemann, George Khelashvili, Brian Medel-Lacruz, Ramon Guixà-González, Alejandro Varela-Rial, José Carlos Gómez-Tamayo, Marta Filizola, Dorota Latek, Gianni De Fabritiis, David Aranda-García, Juan Manuel Ramírez-Anguita, Santiago Ríos, Davide Provasi, David E. Gloriam, Jana Selent, Minos-Timotheos Matsoukas, Toni Giorgino, Ferran Sanz, Jon Kapla, Silvana Vasile, Slawomir Filipek, Xavier Deupi, Adrián Morales-Pastor, Przemyslaw Miszta, Àngel Puyol González, Mireia Jiménez-Rosés, Harel Weinstein, Peter Kolb, Agnieszka Sztyler, Nathalie Worp, Maria Marti-Solano, Arnau Cordomí, Ulrich Zachariae, Ismael Rodríguez-Espigares, Pierre Matricon, Ivan R. Torrecillas, Tomasz Maciej Stepniewski, Eduardo Mayol, Gáspár Pándy-Szekeres, Peter W. Hildebrand, Mireia Olivella, Mariona Torrens-Fontanals, Hugo Gutiérrez-de-Terán, Laura Pérez-Benito, Jens Carlsson, Willem Jespers, Jessica Sallander

Publikováno v: Nature Methods. 17:861-862

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::3068198597dedfe387324ef53f9b005b
https://doi.org/10.1038/s41592-020-0928-3