The Activation-Relaxation Technique: ART Nouveau and Kinetic ART
Figure 4
The structure of lowest energy found through independent simulations at 900 K followed by a energy refining simulations at 600 K. (a) The left-handed native-like bundle found in 4 simulations; (b) the right-handed mirror image found 7 times; (c) -like structures with complete H3 helix - 3 simulations; (d) -like structures with complete H1 helix - 4 simulations. (e) to (h) show representative structures of families of conformations with a significant -sheet components: (e) found in 8 simulations, (f) in 3 simulations, (g) in 5 simulations, and (h) in 2 simulations. Not represented here are the 16 simulations which did not find a configuration of energy lower than kcal/mol (reproduced from [38]).
