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10.1021/acs.jcim.1c00140 http://scihub22266oqcxt.onion/10.1021/acs.jcim.1c00140 33939913!8117783!33939913     free     free     free Deprecated: Implicit conversion from float 213.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 213.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 213.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534       J+Chem+Inf+Model 2021 ; 61 (7): 3495-3501 Nephropedia Template TP {{tp|p=33939913|t=2021. Elucidation of Cryptic and Allosteric Pockets within the SARS-CoV-2 Main Protease |pdf=|usr=}}{{33939913}} gab.com Text Elucidation of Cryptic and Allosteric Pockets within the SARS-CoV-2 Main Protease JO: J Chem Inf Model http://www.kidney.de/pget.php?&tw=1&pmid=33939913 #FOAvip The SARS-CoV-2 pandemic has rapidly spread across the globe, posing an urgent health concern. Many quests to computationally identify treatments against the virus rely on in silico small molecule docking to experimentally determined structures of viral proteins. One limit to these approaches is that protein dynamics are often unaccounted for, leading to overlooking transient, druggable conformational states. Using Gaussian accelerated molecular dynamics to enhance sampling of conformational space, we identified cryptic pockets within the SARS-CoV-2 main protease, including some within regions far from the active site. These simulations sampled comparable dynamics and pocket volumes to conventional brute force simulations carried out on two orders of magnitude greater timescales. Twit Text FOAVip Elucidation of Cryptic and Allosteric Pockets within the SARS-CoV-2 Main Protease ????J Chem Inf Model http://www.kidney.de/pget.php?&tw=1&pmid=33939913 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=33939913 #FOAvip English Wikipedia <ref>{{Cite pmid|33939913}}</ref> Elucidation of Cryptic and Allosteric Pockets within the SARS-CoV-2 Main Protease #MMPMID33939913 Sztain T; Amaro R; McCammon JA J Chem Inf Model 2021[Jul]; 61 (7): 3495-3501 PMID33939913show ga The SARS-CoV-2 pandemic has rapidly spread across the globe, posing an urgent health concern. Many quests to computationally identify treatments against the virus rely on in silico small molecule docking to experimentally determined structures of viral proteins. One limit to these approaches is that protein dynamics are often unaccounted for, leading to overlooking transient, druggable conformational states. Using Gaussian accelerated molecular dynamics to enhance sampling of conformational space, we identified cryptic pockets within the SARS-CoV-2 main protease, including some within regions far from the active site. These simulations sampled comparable dynamics and pocket volumes to conventional brute force simulations carried out on two orders of magnitude greater timescales. |*COVID-19[MESH] |*SARS-CoV-2[MESH] |Catalytic Domain[MESH] |Humans[MESH] |Molecular Docking Simulation[MESH] |Peptide Hydrolases[MESH] |Protease Inhibitors[MESH]Elucidation of Cryptic and Allosteric Pockets within the SARS-CoV-2 Ma(epmc).pdf DeepDyve Pubget Overpricing