HIGHLIGHTS
- who: Gregory M. Lee from the NOE restraint sets from the previous round as the starting parametersA total of , structures were calculated per iteration during each round, of which the energetically top , from the final iteration were further refined in a water box using Lennard-Jones potentials. The ARIAderived unambiguous and ambiguous NOE distance restraints were evaluated using VMD-Xplor (37). Analyses of the structures were performed using MolMol (38), InsightII (Accelrys, Inc.), and ProcheckNMR (39). Secondary structure boundaries for the ensemble were defined according to Promotif (40) and Vadar (41). NMR Relaxation Measurements-Amide N relaxation . . .
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