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. 2021 Feb 5;26(4):843. doi: 10.3390/molecules26040843

Figure 3.

Figure 3

(A) Radial distribution function (RDF or g(r)) of water oxygen atoms around the O1-O3 atoms of 3HF encapsulated in the γ-CD cavity over the last 50-ns MD simulations for Form I (MD3-MD4) and Form II (MD1-MD4 with initial structures in this form and additional MD1-MD2 from re-encapsulation process found in Form I). (B) Average integration number, n(r), up to the first minimum derived from RDF plots, corresponding to the number of water molecules pointing toward the focused oxygens of 3HF.