000062038 001__ 62038 000062038 005__ 20190709135523.0 000062038 0247_ $$2doi$$a10.1371/journal.pone.0179962 000062038 0248_ $$2sideral$$a101066 000062038 037__ $$aART-2017-101066 000062038 041__ $$aeng 000062038 100__ $$aDe Miguel, A. 000062038 245__ $$aStructure, dynamics and kinetics of two-component Lantibiotic Lichenicidin 000062038 260__ $$c2017 000062038 5060_ $$aAccess copy available to the general public$$fUnrestricted 000062038 5203_ $$aTwo variants of the two-component Lantibiotic Lichenicidin, produced by the strains B. Licheniformis VK21 and I89 (Lcha/Lchß and Blia/Bliß peptides, respectively) have been investigated by means of 2 µs-long all-atom molecular dynamics simulations combined with Markov State Models. This rigorous statistical analysis enabled to evaluate the dynamic and kinetic properties of the aforementioned systems which are not accessible via experimental techniques. The structural flexibility characteristic of these small peptides is understood by a delicate equilibrium between random coil, a-helices and ß-sheet structures. The undergoing secondary structure transitions from an a-helix to a ß-sheet observed for Lcha and Lchß peptides, were not present in the Blia component and provide new insights to understand their mechanism of action. 000062038 540__ $$9info:eu-repo/semantics/openAccess$$aby$$uhttp://creativecommons.org/licenses/by/3.0/es/ 000062038 590__ $$a2.766$$b2017 000062038 591__ $$aMULTIDISCIPLINARY SCIENCES$$b15 / 64 = 0.234$$c2017$$dQ1$$eT1 000062038 592__ $$a1.164$$b2017 000062038 593__ $$aAgricultural and Biological Sciences (miscellaneous)$$c2017$$dQ1 000062038 593__ $$aMedicine (miscellaneous)$$c2017$$dQ1 000062038 593__ $$aBiochemistry, Genetics and Molecular Biology (miscellaneous)$$c2017$$dQ1 000062038 655_4 $$ainfo:eu-repo/semantics/article$$vinfo:eu-repo/semantics/publishedVersion 000062038 700__ $$0(orcid)0000-0001-5072-0645$$aTapia-Rojo, R. 000062038 700__ $$aUtesch, T. 000062038 700__ $$aMroginski, M.A. 000062038 773__ $$g12, 6 (2017), 0179962 [22 pp]$$pPLoS One$$tPloS one$$x1932-6203 000062038 8564_ $$s6485159$$uhttps://zaguan.unizar.es/record/62038/files/texto_completo.pdf$$yVersión publicada 000062038 8564_ $$s100858$$uhttps://zaguan.unizar.es/record/62038/files/texto_completo.jpg?subformat=icon$$xicon$$yVersión publicada 000062038 909CO $$ooai:zaguan.unizar.es:62038$$particulos$$pdriver 000062038 951__ $$a2019-07-09-11:58:38 000062038 980__ $$aARTICLE