Unveiling a novel transient druggable pocket in BACE-1 through molecular simulations: Conformational analysis and binding mode of multisite inhibitors.

Autor: Ornella Di Pietro, Jordi Juárez-Jiménez, Diego Muñoz-Torrero, Charles A Laughton, F Javier Luque

Publikováno v: PLoS ONE, Vol 12, Iss 5, p e0177683 (2017)

The critical role of BACE-1 in the formation of neurotoxic ß-amyloid peptides in the brain makes it an attractive target for an efficacious treatment of Alzheimer's disease. However, the development of clinically useful BACE-1 inhibitors has proven

Externí odkaz: https://doaj.org/article/3f8d74d387864441a95e408321ef384e

Dual Effect of Prussian Blue Nanoparticles on Aβ40 Aggregation: β-Sheet Fibril Reduction and Copper Dyshomeostasis Regulation

Autor: Joanna Kowalczyk, Patrick Gamez, Joan Estelrich, Jordi Juárez-Jiménez, Alba Espargaró, Ana B. Caballero, Raimon Sabaté, Maria Antònia Busquets, Ettore Grapsi

Publikováno v: Biomacromolecules. 22:430-440

Alzheimer's disease (AD), affecting almost 50 million individuals worldwide, is currently the first cause of dementia. Despite the tremendous research efforts in the last decade, only four supportive or palliative drugs, namely, acetylcholinesterase

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3ecac2d081166917a0f0475c93ebc887
https://doi.org/10.1021/acs.biomac.0c01290

Combining Virtual Reality Visualization with Ensemble Molecular Dynamics to Study Complex Protein Conformational Changes

Autor: David R. Glowacki, Jordi Juárez-Jiménez, Rebecca Sage, Philip Tew, Salomé Llabrés, Julien Michel, Michael O Connor

Publikováno v: Juárez-jiménez, J, Tew, P, O′connor, M, Llabrés, S, Sage, R, Glowacki, D & Michel, J 2020, ' Combining Virtual Reality Visualization with Ensemble Molecular Dynamics to Study Complex Protein Conformational Changes ', Journal of Chemical Information and Modeling . https://doi.org/10.1021/acs.jcim.0c00221

Molecular dynamics (MD) simulations are increasingly used to elucidate relationships between protein structure, dynamics and their biological function. Currently it is extremely challenging to perform MD simulations of large-scale structural rearrang

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::588f58433ade6ee72a030c845a905c91
https://doi.org/10.26434/chemrxiv.11833470

Investigating Cryptic Binding Sites by Molecular Dynamics Simulations

Autor: Gregory R. Bowman, Julien Michel, Antonija Kuzmanic, Francesco Luigi Gervasio, Jordi Juárez-Jiménez

Publikováno v: Acc Chem Res
Accounts of Chemical Research, Vol. 53, No 3 (2020) pp. 654-661
Kuzmanic, A, Bowman, G R, Juarez-Jimenez, J, Michel, J & Gervasio, F L 2020, ' Investigating Cryptic Binding Sites by Molecular Dynamics Simulations ', Accounts of Chemical Research . https://doi.org/10.1021/acs.accounts.9b00613

This Account highlights recent advances and discusses major challenges in investigations of cryptic (hidden) binding sites by molecular simulations. Cryptic binding sites are not visible in protein targets crystallized without a ligand and only becom

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e774bbff307e58452ab421804550a9c2
https://pubmed.ncbi.nlm.nih.gov/32134250

Dynamic design: manipulation of millisecond timescale motions on the energy landscape of cyclophilin A

Autor: Harris Ioannidis, Alessio De Simone, Arun A. Gupta, Jordi Juárez-Jiménez, Andrew Baldwin, Malcolm D. Walkinshaw, Gogulan Karunanithy, Julien Michel, Antonia S. J. S. Mey, Alison N. Hulme, Charis Georgiou, Paul N. Barlow

Publikováno v: Chemical Science
Juárez-jiménez, J, Gupta, A A, Karunanithy, G, Mey, A S J S, Georgiou, C, Ioannidis, H, De Simone, A, Barlow, P N, Hulme, A N, Walkinshaw, M D, Baldwin, A J & Michel, J 2020, ' Dynamic design : Manipulation of millisecond timescale motions on the energy landscape of cyclophilin A ', Chemical Science, vol. 11, no. 10, pp. 2670-2680 . https://doi.org/10.1039/C9SC04696H
Dipòsit Digital de la UB
Universidad de Barcelona

Proteins need to interconvert between many conformations in order to function, many of which are formed transiently, and sparsely populated. Particularly when the lifetimes of these states approach the millisecond timescale, identifying the relevant

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6d0ba71167b38389d43b04acead7d98d
http://hdl.handle.net/2445/179325