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Hello Franz-- > I want to set up a structure calculation run for a membrane protein in > presence of an SDS micelle. I used PRE restraints and a minimal set of NOE > data as well as chemical shift information. During the calculation there is > no convergence to a single structure. I wondered if this might be due to the > fact, that the PRE restraints are rather rong-range in nature. Therefore, > the use of a micelle during the calculation might help to provide an > 'alignment' frame for the protein which lies on the surface of the micelle. This sounds like a very expensive calculation which would likely converge worse than if the micelle is omitted. What aspect of the micelle would you like to include? There is likely a more efficient way of doing this. best regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.10 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8+ <http://mailcrypt.sourceforge.net/> iEYEARECAAYFAksFxKoACgkQPK2zrJwS/lbyTQCeLc/ali9YQLb/tj6Zr61QyJSz SKkAoIi2g+6U1jRoDTtNApo2J139Whal =pvp6 -----END PGP SIGNATURE-----
