Application of molecular dynamics with interproton distance restraints to three-dimensional protein structure determination. A model study of crambin.

作者: G.Marius Clore , Axel T. Brünger , Martin Karplus , Angela M. Gronenborn

DOI: 10.1016/0022-2836(86)90146-4

关键词:

摘要: … In this paper we explore the utility of restrained molecular dynamics t,o determine three-… A number of restrained molecular dynamics simulations using several different protocols …

参考文章(33)
R. Kaptein, E.R.P. Zuiderweg, R.M. Scheek, R. Boelens, W.F. van Gunsteren, A protein structure from nuclear magnetic resonance data Journal of Molecular Biology. ,vol. 182, pp. 179- 182 ,(1985) , 10.1016/0022-2836(85)90036-1
Jiří Novotný, Robert Bruccoleri, Martin Karplus, An analysis of incorrectly folded protein models. Implications for structure predictions. Journal of Molecular Biology. ,vol. 177, pp. 787- 818 ,(1984) , 10.1016/0022-2836(84)90049-4
Gerhard Wagner, Kurt Wüthrich, Amide proton exchange and surface conformation of the basic pancreatic trypsin inhibitor in solution Journal of Molecular Biology. ,vol. 160, pp. 343- 361 ,(1982) , 10.1016/0022-2836(82)90180-2
W. Braun, G. Wider, K.H. Lee, K. Wüthrich, Conformation of glucagon in a lipid-water interphase by 1H nuclear magnetic resonance. Journal of Molecular Biology. ,vol. 169, pp. 921- 948 ,(1983) , 10.1016/S0022-2836(83)80143-0
T. A. Jones, A graphics model building and refinement system for macromolecules Journal of Applied Crystallography. ,vol. 11, pp. 268- 272 ,(1978) , 10.1107/S0021889878013308
G. M. Crippen, T. F. Havel, Stable calculation of coordinates from distance information Acta Crystallographica Section A. ,vol. 34, pp. 282- 284 ,(1978) , 10.1107/S0567739478000522