The flexibility of ACE2 in the context of SARS-CoV-2 infection

Autor: Barros, Emilia P., Casalino, Lorenzo, Gaieb, Zied, Dommer, Abigail C., Wang, Yuzhang, Fallon, Lucy, Raguette, Lauren, Belfon, Kellon, Simmerling, Carlos, Amaro, Rommie E.

Publikováno v: In Biophysical Journal 16 March 2021 120(6):1072-1084

Detection of Side Chain Rearrangements Mediating the Motions of Transmembrane Helices in Molecular Dynamics Simulations of G Protein-Coupled Receptors

Autor: Gaieb, Zied, Morikis, Dimitrios

Publikováno v: In Computational and Structural Biotechnology Journal 2017 15:131-137

D3R Grand Challenge 3: blind prediction of protein-ligand poses and affinity rankings.

Autor: Gaieb, Zied¹, Parks, Conor D.¹, Chiu, Michael¹, Yang, Huanwang², Shao, Chenghua², Walters, W. Patrick³, Lambert, Millard H.⁴, Nevins, Neysa⁴, Bembenek, Scott D.⁵, Ameriks, Michael K.⁵, Mirzadegan, Tara⁵, Burley, Stephen K.^2,6, Amaro, Rommie E.¹ ramaro@ucsd.edu, Gilson, Michael K.¹ mgilson@ucsd.edu

Publikováno v: Journal of Computer-Aided Molecular Design. Jan2019, Vol. 33 Issue 1, p1-18. 18p.

Development of Dimethylisoxazole-Attached Imidazo[1,2-a]pyridines as Potent and Selective CBP/P300 Inhibitors

Autor: Muthengi, Alex, Wimalasena, Virangika K, Yosief, Hailemichael O, Bikowitz, Melissa J, Sigua, Logan H, Wang, Tingjian, Li, Deyao, Gaieb, Zied, Dhawan, Gagan, Liu, Shuai, Erickson, Jon, Amaro, Rommie E, Schönbrunn, Ernst, Qi, Jun, Zhang, Wei

Publikováno v: Journal of medicinal chemistry, vol 64, iss 9

The use of epigenetic bromodomain inhibitors as anticancer therapeutics has transitioned from targeting bromodomain extraterminal domain (BET) proteins into targeting non-BET bromodomains. The two most relevant non-BET bromodomain oncology targets ar

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od_______325::d17d6348b125d2bb5f168699429639f9
https://escholarship.org/uc/item/3rp1p17k

Simulations support the interaction of the SARS-CoV-2 spike protein with nicotinic acetylcholine receptors and suggest subtype specificity

Autor: Oliveira, A, Avila Ibarra, Amaurys, Casalino, Lorenzo, Gaieb, Zied, Shoemark, Deborah K, Gallagher , Timothy, Sessions, Richard B, Amaro, Rommie E, Mulholland, Adrian J

Publikováno v: Oliveira, A, Avila Ibarra, A, Casalino, L, Gaieb, Z, Shoemark, D K, Gallagher, T, Sessions, R B, Amaro, R E & Mulholland, A J 2020, ' Simulations support the interaction of the SARS-CoV-2 spike protein with nicotinic acetylcholine receptors and suggest subtype specificity ', bioRxiv . https://doi.org/10.1101/2020.07.16.206680

Changeux et al. recently suggested that the SARS-CoV-2 spike (S) protein may interact with nicotinic acetylcholine receptors (nAChRs). Such interactions may be involved in pathology and infectivity. Here, we use molecular simulations of validated ato

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od______2642::6c823f4d27e5bb2357101c5f08a7f304
https://research-information.bris.ac.uk/en/publications/b4a43c7b-2206-4842-9881-1ab0b5462a41