title: [SPC/E and TIP4P models for investigation of the conformational mobility of the insulin superfamily peptides].
abstract: In this work we carried out a comparative analysis of the two most popular water models-SPC/E and TIP4P and estimated the ability of using ones for insulin superfamily peptides-proinsulin and insulin-like growth factors (IGF1 and IGF2). It was shown that root-mean-square deviations and radius of gyration had tend to be in reversed phase when both water models were used. Only IGF1 had a plateau after 9000 ps. In addition, it was shown that in spite of the general nature of insulin-like packing maintenance, there were some differences in the secondary structures, when we used TIP4P and SPC/E. These differences could influence on the overall molecule dynamics and the ability to accept necessary conformation for interaction with cognate receptors. On the basis of the received data we concluded that it is necessary to use several, not one, water models for the study of the peptides conformational mobility.
authors.forename: O I
authors.initials: OI
authors.lastname: Ksenofontova
mesh_terms: D000818:Animals; D006801:Humans; D007328:Insulin / Q000737:chemistry*; D007334:Insulin-Like Growth Factor I / Q000737:chemistry*; D007335:Insulin-Like Growth Factor II / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D014867:Water / Q000737:chemistry
chemical_list: D007328:Insulin; D014867:Water; D007334:Insulin-Like Growth Factor I; D007335:Insulin-Like Growth Factor II