Conformational flexibility of N-glycans in solution studied by REMD simulations

Biophysics Reviews
Suyong ReYuji Sugita

Abstract

Protein-glycan recognition regulates a wide range of biological and pathogenic processes. Conformational diversity of glycans in solution is apparently incompatible with specific binding to their receptor proteins. One possibility is that among the different conformational states of a glycan, only one conformer is utilized for specific binding to a protein. However, the labile nature of glycans makes characterizing their conformational states a challenging issue. All-atom molecular dynamics (MD) simulations provide the atomic details of glycan structures in solution, but fairly extensive sampling is required for simulating the transitions between rotameric states. This difficulty limits application of conventional MD simulations to small fragments like di- and tri-saccharides. Replica-exchange molecular dynamics (REMD) simulation, with extensive sampling of structures in solution, provides a valuable way to identify a family of glycan conformers. This article reviews recent REMD simulations of glycans carried out by us or other research groups and provides new insights into the conformational equilibria of N-glycans and their alteration by chemical modification. We also emphasize the importance of statistical averaging over the...Continue Reading

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Jun 28, 2016·Physical Chemistry Chemical Physics : PCCP·Mingjun YangAlexander D MacKerell
Jul 2, 2017·Scientific Reports·Mingjun YangAlexander D MacKerell
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Jun 14, 2021·Journal of Molecular Biology·Aliza Borenstein-KatzRon Diskin

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