pcbi.1008024.s011.tif (874.97 kB)

The potential of mean force (PMF) and its RMSD of the association and permeation of vitamin B12 through BtuB upon coupling of the GF-SA method with umbrella sampling (US).

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posted on 01.07.2020 by Tomasz Pieńko, Joanna Trylska

Every 0.2 ns, the RMSD of the PMF was computed taking into account accumulative data. The colors in the legend number each GF-SA-US simulation cycle after which the shown PMFs were computed. This means that the PMFs were calculated based on the data collected from 0 to 1st cycle, from 0 to 2nd cycle, etc., and from 0 to 10th cycle.