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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 9: MolDarting does not improve sampling when the simulation moves outside the darts.

Figure 9:

Here, the initial binding modes of toluene between 0 and π radians are well sampled (in the first 400 iterations), since these are covered by the rotational regions from MolDarting. However if the simulation leaves that region, then a MolDarting move cannot take place, and thus the simulation becomes just a normal MD simulation. In this particular simulation, around the 400th iteration toluene flips to the symmetric equivalent binding mode, which is not covered by the rotational regions, greatly reducing sampling.