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10.1021/acs.jcim.0c00655 http://scihub22266oqcxt.onion/10.1021/acs.jcim.0c00655 33186016!?!33186016 Warning: file_get_contents(https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pubmed&id=33186016&cmd=llinks): Failed to open stream: HTTP request failed! HTTP/1.1 429 Too Many Requests in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 215       J+Chem+Inf+Model 2020 ; 60 (12): 5885-5890 Nephropedia Template TP {{tp|p=33186016|t=2020. PRIMoRDiA: A Software to Explore Reactivity and Electronic Structure in Large Biomolecules |pdf=|usr=}}{{33186016}} gab.com Text PRIMoRDiA: A Software to Explore Reactivity and Electronic Structure in Large Biomolecules JO: J Chem Inf Model http://www.kidney.de/pget.php?&tw=1&pmid=33186016 #FOAvip Plenty of enzymes with structural data do not have their mechanism of catalysis elucidated. Reactivity descriptors, theoretical quantities generated from resolved electronic structure, provide a way to predict and rationalize chemical processes of such systems. In this Application Note, we present PRIMoRDiA (PRIMoRDiA Macromolecular Reactivity Descriptors Access), a software built to calculate the reactivity descriptors of large biosystems by employing an efficient and accurate treatment of the large output files produced by quantum chemistry packages. Here, we show the general implementation details and the software main features. Calculated descriptors were applied for a set of enzymatic systems in order to show their relevance for biological studies and the software potential for use in large scale. Also, we test PRIMoRDiA to aid in the interaction depiction between the SARS-CoV-2 main protease and a potential inhibitor. Twit Text FOAVip PRIMoRDiA: A Software to Explore Reactivity and Electronic Structure in Large Biomolecules ????J Chem Inf Model http://www.kidney.de/pget.php?&tw=1&pmid=33186016 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=33186016 #FOAvip English Wikipedia <ref>{{Cite pmid|33186016}}</ref> PRIMoRDiA: A Software to Explore Reactivity and Electronic Structure in Large Biomolecules #MMPMID33186016 Grillo IB; Urquiza-Carvalho GA; Rocha GB J Chem Inf Model 2020[Dec]; 60 (12): 5885-5890 PMID33186016show ga Plenty of enzymes with structural data do not have their mechanism of catalysis elucidated. Reactivity descriptors, theoretical quantities generated from resolved electronic structure, provide a way to predict and rationalize chemical processes of such systems. In this Application Note, we present PRIMoRDiA (PRIMoRDiA Macromolecular Reactivity Descriptors Access), a software built to calculate the reactivity descriptors of large biosystems by employing an efficient and accurate treatment of the large output files produced by quantum chemistry packages. Here, we show the general implementation details and the software main features. Calculated descriptors were applied for a set of enzymatic systems in order to show their relevance for biological studies and the software potential for use in large scale. Also, we test PRIMoRDiA to aid in the interaction depiction between the SARS-CoV-2 main protease and a potential inhibitor. |*Computer Simulation[MESH] |*Models, Molecular[MESH] |*Software[MESH] |COVID-19/metabolism[MESH] |Catalytic Domain[MESH] |Coronavirus 3C Proteases/chemistry/metabolism[MESH] |Drug Design[MESH] |Electronics[MESH] |Humans[MESH] |Molecular Conformation[MESH] |Quantitative Structure-Activity Relationship[MESH] |SARS-CoV-2/metabolism[MESH] |Static Electricity[MESH]PRIMoRDiA: A Software to Explore Reactivity and Electronic Structure i(epmc).pdf DeepDyve Pubget Overpricing