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10.1021/acs.jpclett.1c01460 http://scihub22266oqcxt.onion/10.1021/acs.jpclett.1c01460 34196568!8262171!34196568     free     free     free Warning: file_get_contents(https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pubmed&id=34196568&cmd=llinks): Failed to open stream: HTTP request failed! 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Interfacial Water Many-Body Effects Drive Structural Dynamics and Allosteric Interactions in SARS-CoV-2 Main Protease Dimerization Interface |pdf=|usr=}}{{34196568}} gab.com Text Interfacial Water Many-Body Effects Drive Structural Dynamics and Allosteric Interactions in SARS-CoV-2 Main Protease Dimerization Interface JO: J Phys Chem Lett http://www.kidney.de/pget.php?&tw=1&pmid=34196568 #FOAvip Following our previous work ( Chem. Sci. 2021, 12, 4889-4907), we study the structural dynamics of the SARS-CoV-2 Main Protease dimerization interface (apo dimer) by means of microsecond adaptive sampling molecular dynamics simulations (50 mus) using the AMOEBA polarizable force field (PFF). This interface is structured by a complex H-bond network that is stable only at physiological pH. Structural correlations analysis between its residues and the catalytic site confirms the presence of a buried allosteric site. However, noticeable differences in allosteric connectivity are observed between PFFs and non-PFFs. Interfacial polarizable water molecules are shown to appear at the heart of this discrepancy because they are connected to the global interface H-bond network and able to adapt their dipole moment (and dynamics) to their diverse local physicochemical microenvironments. The water-interface many-body interactions appear to drive the interface volume fluctuations and to therefore mediate the allosteric interactions with the catalytic cavity. Twit Text FOAVip Interfacial Water Many-Body Effects Drive Structural Dynamics and Allosteric Interactions in SARS-CoV-2 Main Protease Dimerization Interface ????J Phys Chem Lett http://www.kidney.de/pget.php?&tw=1&pmid=34196568 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=34196568 #FOAvip English Wikipedia <ref>{{Cite pmid|34196568}}</ref> Interfacial Water Many-Body Effects Drive Structural Dynamics and Allosteric Interactions in SARS-CoV-2 Main Protease Dimerization Interface #MMPMID34196568 El Ahdab D; Lagardere L; Inizan TJ; Celerse F; Liu C; Adjoua O; Jolly LH; Gresh N; Hobaika Z; Ren P; Maroun RG; Piquemal JP J Phys Chem Lett 2021[Jul]; 12 (26): 6218-6226 PMID34196568show ga Following our previous work ( Chem. Sci. 2021, 12, 4889-4907), we study the structural dynamics of the SARS-CoV-2 Main Protease dimerization interface (apo dimer) by means of microsecond adaptive sampling molecular dynamics simulations (50 mus) using the AMOEBA polarizable force field (PFF). This interface is structured by a complex H-bond network that is stable only at physiological pH. Structural correlations analysis between its residues and the catalytic site confirms the presence of a buried allosteric site. However, noticeable differences in allosteric connectivity are observed between PFFs and non-PFFs. Interfacial polarizable water molecules are shown to appear at the heart of this discrepancy because they are connected to the global interface H-bond network and able to adapt their dipole moment (and dynamics) to their diverse local physicochemical microenvironments. The water-interface many-body interactions appear to drive the interface volume fluctuations and to therefore mediate the allosteric interactions with the catalytic cavity. |*Molecular Dynamics Simulation[MESH] |Allosteric Site[MESH] |COVID-19/pathology/virology[MESH] |Catalytic Domain[MESH] |Dimerization[MESH] |Humans[MESH] |Hydrogen Bonding[MESH] |Hydrogen-Ion Concentration[MESH] |SARS-CoV-2/isolation & purification/*metabolism[MESH] |Viral Matrix Proteins/*chemistry/metabolism[MESH]Interfacial Water Many-Body Effects Drive Structural Dynamics and Allo(epmc).pdf DeepDyve Pubget Overpricing