New paper 2/2: GPCRmd uncovers the dynamics of the 3D-GPCRome

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Toni Volunteer moderator Project administrator Project developer Project tester Project scientist Send message Joined: 9 Dec 08 Posts: 1006 Credit: 5,068,599 RAC: 0 Level Scientific publications	Message 55111 - Posted: 24 Jul 2020, 16:26:51 UTC Last modified: 24 Jul 2020, 16:51:33 UTC The second paper is Rodríguez-Espigares, I., Torrens-Fontanals, M., Tiemann, J.K.S. et al. GPCRmd uncovers the dynamics of the 3D-GPCRome. Nat Methods (2020). 10.1038/s41592-020-0884-y here, your computations have been used to build a database of configurations for most types and subtypes of GPCR-class proteins. GPCRs are "do-all" receptors - there are many many subtypes, each with activators and inhibitors. The GPCRmd database provides for the first time a systematic coverage of their dynamics. 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 last decade has greatly advanced the mechanistic understanding and drug design opportunities for this protein family. Molecular dynamics (MD) simulations have become a widely established technique for exploring the conformational landscape of proteins at an atomic level. However, the analysis and visualization of MD simulations require efficient storage resources and specialized software. Here we present GPCRmd (http://gpcrmd.org/), an online platform that incorporates web-based visualization capabilities as well as a comprehensive and user-friendly analysis toolbox that allows scientists from different disciplines to visualize, analyze and share GPCR MD data. GPCRmd originates from a community-driven effort to create an open, interactive and standardized database of GPCR MD simulations. ... 14310 1 107681600 101936 2 96720000 483287 3 83904600 500240 4 74393800 306281 5 57790200 93201 6 55775200 100499 7 53115400 504924 8 51664600 25378 9 50858600 62100 10 32240000 125700 11 31837000 73475 12 29983200 69336 13 27645800 28899 14 23615800 31053 15 22406800 146761 16 21439600 497873 17 20230600 13127 18 20069400 36684 19 19666400 126468 20 19021600 ID: 55111 · Rating: 0 · rate: / Reply Quote

[CSF] Thomas H.V. DUPONT Send message Joined: 20 Jul 14 Posts: 732 Credit: 130,089,082 RAC: 0 Level Scientific publications	Message 55113 - Posted: 24 Jul 2020, 16:31:20 UTC Double nice! Thanks again Toni! [CSF] Thomas H.V. Dupont Founder of the team CRUNCHERS SANS FRONTIERES 2.0 www.crunchersansfrontieres ID: 55113 · Rating: 0 · rate: / Reply Quote

Keith Myers Send message Joined: 13 Dec 17 Posts: 1416 Credit: 9,119,446,190 RAC: 614,515 Level Scientific publications	Message 55116 - Posted: 24 Jul 2020, 17:21:00 UTC +100 Thanks, Toni. ID: 55116 · Rating: 0 · rate: / Reply Quote

rod4x4 Send message Joined: 4 Aug 14 Posts: 266 Credit: 2,219,935,054 RAC: 0 Level Scientific publications	Message 55127 - Posted: 26 Jul 2020, 6:10:26 UTC Last modified: 26 Jul 2020, 6:47:50 UTC Names added to list of users Apologies for any errors. Please correct as required. 14310 1 107681600 Retvari Zoltan 101936 2 96720000 Rion Family 483287 3 83904600 grcpool.com 500240 4 74393800 grcpool.com-2 306281 5 57790200 PappaLitto 93201 6 55775200 RaymondFO* 100499 7 53115400 jjch 504924 8 51664600 grcpool.com-3 25378 9 50858600 Stoneageman 62100 10 32240000 vanos0512 125700 11 31837000 Erich56 73475 12 29983200 Viktor Svantner 69336 13 27645800 neilp62 28899 14 23615800 Bob Deller 31053 15 22406800 Thomas M. Taylor 146761 16 21439600 JoergF 497873 17 20230600 Jackal 13127 18 20069400 Betting Slip 36684 19 19666400 Grzegorz Roman Granowski 126468 20 19021600 Gunde ID: 55127 · Rating: 0 · rate: / Reply Quote

kain Send message Joined: 3 Sep 14 Posts: 152 Credit: 918,557,369 RAC: 19,063 Level Scientific publications	Message 55128 - Posted: 26 Jul 2020, 11:58:38 UTC Great news! Thank you :) ID: 55128 · Rating: 0 · rate: / Reply Quote