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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 2: Translations are handled deterministically during MolDarting.

Figure 2:

We illustrate how we perform our translational darting moves using a 2-dimensional translational region as an example, with a single particle, (that can represent an atom of a ligand, for example) that will be Moldarted. The translational regions are represented by the blue circle, with the center of each translational region represented by a black dot, and simplified molecule represented by yellow circles. In this example, there are three total darts. (A) A representation of the three rotational regions used. (B) When a particle is within a translational region, the vector from the particle’s center, to the translational region’s center is calculated (represented by the arrow). (C) When MolDarting the vector calculated in (B) is applied to the center of each other translational region to determine the particle’s new position. The dotted arrows refer to the two potential outcomes of the MolDarting move in which the ligand is darted to a new configuration. (D) One of the new reference regions are chosen randomly (with equal probability) to be MolDarted, resulting in a new configuration.