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. Author manuscript; available in PMC: 2022 Jan 12.
Published in final edited form as: J Chem Theory Comput. 2020 Dec 8;17(1):302–314. doi: 10.1021/acs.jctc.0c00752

Figure 7: MolDarting efficiently samples the conformations of valine-alanine.

Figure 7:

(a) (top) A trajectory consisting of MD+MC uniform rotations of the valine sidechain, with the histogram of the data (right). (b) (bottom) A trajectory consisting of MD+MC MolDarting moves of the valine sidechain. Molecular darting converges to the same distribution as uniform torsion rotations. However, MolDarting ends up being about twice as efficient at generating torsion transitions in this system. The red horizontal lines are included to help visually separate the three binding modes.