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. Author manuscript; available in PMC: 2022 Jun 3.
Published in final edited form as: J Phys Chem B. 2021 May 20;125(21):5572–5586. doi: 10.1021/acs.jpcb.1c01795

Figure 11:

Figure 11:

Molecular groupings (MG) of all-atom trajectories to analyze the normalized coordination number. (a) PL and TG, represented with 11 and 13 molecular groups, respectively. (b) The all-atom (left) snapshot of the first timeframe and the corresponding collective coordinates (right). Each amino acid consists of one backbone group and one side chain group. Water and ions are not shown for visual clarity. (c) The normalized coordination number (|| s ||) between Trp278 and each membrane group, averaged over the trajectories that have the complete binding for the stressed LD. The filled circles, unfilled circles, and triangles represent sn-1, sn-2, and sn-3 chains, respectively, (d) The snapshot showing the hydrogen bond between Trp278 (represented as sticks) and the glycerol moiety of TG. The same color code was used as in Fig. 10.