乐胖代购免代理版

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The proposed method makes it possible to efficiently simulate protein conformational changes caused by either solutions of varying concentrations or the presence of cosolvent species by taking advantage of the LRPF and 3D\u2010RISM. The proposed method is applied to the urea\u2010induced denaturation of ubiquitin. The LRPF\/3D\u2010RISM trajectories successfully simulate the early stage of the denaturation process within the simulation time of 300\u2009ns, whereas no significant structural change is observed even in the 1 \u03bcs standard MD simulation. The obtained LRPF\/3D\u2010RISM trajectories reproduce the mechanism of the urea denaturation of ubiquitin reported in previous studies, and demonstrate the high efficiency of the method.<\/jats:p>","DOI":"10.1002\/jcc.26481","type":"journal-article","created":{"date-parts":[[2021,1,15]],"date-time":"2021-01-15T07:59:56Z","timestamp":1610697596000},"page":"552-563","update-policy":"http:\/\/dx.doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":4,"title":["A computational method to simulate global conformational changes of proteins induced by cosolvent"],"prefix":"10.1002","volume":"42","author":[{"ORCID":"http:\/\/orcid.org\/0000-0001-6267-085X","authenticated-orcid":false,"given":"Shoichi","family":"Tanimoto","sequence":"first","affiliation":[{"name":"Department of Chemistry, Graduate School of Science Kyushu University Fukuoka 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