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. 2023 May 10;28(10):4006. doi: 10.3390/molecules28104006

Figure 2.

Figure 2

Comparison of δΔAXsolvMMSQM using three protocols without intermediate state: JAR(2ps): 2 ps forward switches from MM to SQM, JAR(5ps): 5 ps forward switches from MM to SQM, and CRO(2ps): 2 ps forward and backward switches. In all cases, the CRO results obtained from 5 ps switches were considered as the reference values CRORef. For 5t-2 and 6t-2, the JAR(2ps) results are off-scale, which is indicated by the red arrows.