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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 11: High protocol work leads to rejection for MolDarting moves.

Figure 11:

(a) The protocol work distribution of NCMC with MolDarting move attempts with 1,000 (a), 10,000 ((b), and 50,000 ((c) NCMC switching steps with the HIV integrase and the ligand found in 4CGD. The protocol work done over the course of the NCMC moves generally is highly positive (unfavorable), leading those moves to be rejected by the acceptance criteria. There are a small number of cases when the work values approach zero or are negative, but these were still rejected. In these cases, rejection was due to the ligand ending up outside the defined regions at one of the checks during the course of the move.