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Molecular dynamics simulations to understand glycosaminoglycan interactions in the free- and protein-bound states.
Curr Opin Struct Biol. 2022 Jun;74:102356. doi: 10.1016/j.sbi.2022.102356. Epub 2022 Mar 17.
Curr Opin Struct Biol. 2022.
PMID: 35306321
Free PMC article.
Review.
3-O-Sulfation induces sequence-specific compact topologies in heparan sulfate that encode a dynamic sulfation code.
Holmes SG, Nagarajan B, Desai UR.
Holmes SG, et al.
Comput Struct Biotechnol J. 2022 Jul 18;20:3884-3898. doi: 10.1016/j.csbj.2022.07.013. eCollection 2022.
Comput Struct Biotechnol J. 2022.
PMID: 35891779
Free PMC article.
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Assessing Genetic Algorithm-Based Docking Protocols for Prediction of Heparin Oligosaccharide Binding Geometries onto Proteins.
Holmes SG, Desai UR.
Holmes SG, et al.
Biomolecules. 2023 Nov 9;13(11):1633. doi: 10.3390/biom13111633.
Biomolecules. 2023.
PMID: 38002315
Free PMC article.
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