Conformational preferences of heparan sulfate to recognize the CXCL8 dimer in aqueous medium: degree of sulfation and hydrogen bonds

Author:

Dhurua Shakuntala1,Jana Madhurima1ORCID

Affiliation:

1. Molecular Simulation Laboratory, Department of Chemistry, National Institute of Technology, Rourkela-769008, India

Abstract

Based on the degree of sulfation, three variants of HS favored CXCL8 binding. Heterogeneous relaxation of HW hydrogen bonds depends on sulfation. HS adopts various stable non-linear forms, as shown by the multiple minima of the corresponding FEL.

Funder

Board of Research in Nuclear Sciences

Department of Atomic Energy, Government of India

Publisher

Royal Society of Chemistry (RSC)

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