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. 2024 Jun 13;64(13):5194–5206. doi: 10.1021/acs.jcim.4c00338

Figure 5.

Figure 5

Interaction histogram along the center-of-mass distance in RAMD simulations of the Abu-BPTI variants and trypsin. The criterion for an interaction to be in place was that the involved heavy atoms were separated by a distance of less than 0.35 nm. The histograms were generated from the biased (nonequilibrium) RAMD simulations and therefore do not represent a Boltzmann distribution.