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. 2022 Jan 5;12(1):77. doi: 10.3390/biom12010077

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© 2022 by the authors.

Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).

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Inherent potential energy landscape of CS disaccharides. Representative landscapes are shown for GlcA-GalNAc (A), GlcA2S-GalNAc4S6S (B), GlcA-GalNAc4S (C) and GalNAc6S-GlcA (D). The 2D-contour plots were prepared by projecting the respective potential energy values of the Z axis to the X and Y axes, where the X and Y-axes are the first two principal components (PCs) derived from principal component analysis (PCA) of the MD trajectory representing the conformational subspace. (see Figures S15 and S16 for other disaccharides).