the effect of c-terminal helix on the stability of ff domain studied by molecular dynamics simulationc端螺旋的稳定性的影响ff领域研究了分子动力学模拟.pdfVIP

Int. J. Mol. Sci. 2012, 13, 1720-1732; doi:10.3390/ijm OPEN ACCESS International Journal of Molecular Sciences ISSN 1422-0067 /journal/ijms Article The Effect of C-Terminal Helix on the Stability of FF Domain Studied by Molecular Dynamics Simulation Liling Zhao 1,2, Zanxia Cao 1,2 and Jihua Wang 1,2,* 1 Shandong Provincial Key Laboratory of Functional Macromolecular Biophysics, Dezhou University, 566 University Rd. West, Dezhou 253023, China; E-Mails: zhaoll@ (L.Z.); qiayilai@ (Z.C.) 2 Department of Physics, Dezhou University, 566 University Rd. West, Dezhou 253023, China * Author to whom correspondence should be addressed; E-Mail: jhwyh@ ; Tel.: +86-534-8985933; Fax: +86-534-8985884. Received: 16 December 2011; in revised form: 20 January 2012 / Accepted: 29 January 2012 / Published: 7 February 2012 Abstract: To investigate the effect of C-terminal helix on the stability of the FF domain, we studied the native domain FF3-71 from human HYPA/FBP11 and the truncated version FF3-60 with C-terminal helix being deleted by molecular dynamics simulations with GROMACS package and GROMOS 43A1 force field. The results indicated that the structures of truncated version FF3-60 were evident different from those of native partner FF3-71. Compared with FF3-71, the FF3-60 lost some native contacts and exhibited some similar structural characters to those of intermediate state. The C-terminal helix p