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10.1109/TCBB.2021.3076259 http://scihub22266oqcxt.onion/10.1109/TCBB.2021.3076259 33914685!8791430!33914685     free     free     free Deprecated: Implicit conversion from float 211.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 211.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 211.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 211.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 211.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 245.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 245.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 245.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 245.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 245.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534       IEEE/ACM+Trans+Comput+Biol+Bioinform 2021 ; 18 (4): 1281-1289 Nephropedia Template TP {{tp|p=33914685|t=2021. Detection of Binding Sites on SARS-CoV-2 Spike Protein Receptor-Binding Domain by Molecular Dynamics Simulations in Mixed Solvents |pdf=|usr=}}{{33914685}} gab.com Text Detection of Binding Sites on SARS-CoV-2 Spike Protein Receptor-Binding Domain by Molecular Dynamics Simulations in Mixed Solvents JO: IEEE/ACM Trans Comput Biol Bioinform http://www.kidney.de/pget.php?&tw=1&pmid=33914685 #FOAvip The novel SARS-CoV-2 uses ACE2 (Angiotensin-Converting Enzyme 2) receptor as an entry point. Insights on S protein receptor-binding domain (RBD) interaction with ACE2 receptor and drug repurposing has accelerated drug discovery for the novel SARS-CoV-2 infection. Finding small molecule binding sites in S protein and ACE2 interface is crucial in search of effective drugs to prevent viral entry. In this study, we employed molecular dynamics simulations in mixed solvents together with virtual screening to identify small molecules that could be potential inhibitors of S protein -ACE2 interaction. Observation of organic probe molecule localization during the simulations revealed multiple sites at the S protein surface related to small molecule, antibody, and ACE2 binding. In addition, a novel conformation of the S protein was discovered that could be stabilized by small molecules to inhibit attachment to ACE2. The most promising binding site on RBD-ACE2 interface was targeted with virtual screening and top-ranked compounds (DB08248, DB02651, DB03714, and DB14826) are suggested for experimental testing. The protocol described here offers an extremely fast method for characterizing key proteins of a novel pathogen and for the identification of compounds that could inhibit or accelerate spreading of the disease. Twit Text FOAVip Detection of Binding Sites on SARS-CoV-2 Spike Protein Receptor-Binding Domain by Molecular Dynamics Simulations in Mixed Solvents ????IEEE/ACM Trans Comput Biol Bioinform http://www.kidney.de/pget.php?&tw=1&pmid=33914685 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=33914685 #FOAvip English Wikipedia <ref>{{Cite pmid|33914685}}</ref> Detection of Binding Sites on SARS-CoV-2 Spike Protein Receptor-Binding Domain by Molecular Dynamics Simulations in Mixed Solvents #MMPMID33914685 Jokinen EM; Gopinath K; Kurkinen ST; Pentikainen OT IEEE/ACM Trans Comput Biol Bioinform 2021[Jul]; 18 (4): 1281-1289 PMID33914685show ga The novel SARS-CoV-2 uses ACE2 (Angiotensin-Converting Enzyme 2) receptor as an entry point. Insights on S protein receptor-binding domain (RBD) interaction with ACE2 receptor and drug repurposing has accelerated drug discovery for the novel SARS-CoV-2 infection. Finding small molecule binding sites in S protein and ACE2 interface is crucial in search of effective drugs to prevent viral entry. In this study, we employed molecular dynamics simulations in mixed solvents together with virtual screening to identify small molecules that could be potential inhibitors of S protein -ACE2 interaction. Observation of organic probe molecule localization during the simulations revealed multiple sites at the S protein surface related to small molecule, antibody, and ACE2 binding. In addition, a novel conformation of the S protein was discovered that could be stabilized by small molecules to inhibit attachment to ACE2. The most promising binding site on RBD-ACE2 interface was targeted with virtual screening and top-ranked compounds (DB08248, DB02651, DB03714, and DB14826) are suggested for experimental testing. The protocol described here offers an extremely fast method for characterizing key proteins of a novel pathogen and for the identification of compounds that could inhibit or accelerate spreading of the disease. |Angiotensin-Converting Enzyme 2/chemistry/metabolism[MESH] |Antiviral Agents/pharmacology[MESH] |Binding Sites[MESH] |COVID-19 Drug Treatment[MESH] |COVID-19/metabolism/*virology[MESH] |Computational Biology[MESH] |Computer Simulation[MESH] |Crystallography, X-Ray[MESH] |Drug Design[MESH] |Drug Discovery[MESH] |Drug Evaluation, Preclinical[MESH] |Drug Repositioning[MESH] |Host Microbial Interactions/drug effects/physiology[MESH] |Humans[MESH] |Ligands[MESH] |Molecular Dynamics Simulation[MESH] |Protein Binding[MESH] |Protein Interaction Domains and Motifs[MESH] |SARS-CoV-2/*chemistry/drug effects/*metabolism[MESH] |Solvents[MESH] |Spike Glycoprotein, Coronavirus/*chemistry/*metabolism[MESH]Detection of Binding Sites on SARS-CoV-2 Spike Protein Receptor-Bindin(epmc).pdf DeepDyve Pubget Overpricing