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In this work, atomistic molecular dynamics simulations followed by rigorous analysis of the intermolecular interactions reveal crucial aspects of the initial virus\u22efcell molecular recognition and attachment, events that trigger the infectious cycle. Previous experimental studies have shown that Dermatan Sulfate (DS) and Chondroitin Sulfate A (CSA), two glycosaminoglycans which are actually epimers to each other and that are structural constituents of receptors expressed in cell membranes, are the preferred anchorage sites, with a marked preference for DS. Our calculations rationalize this preference from a molecular perspective as follows: when free of the virus, DS has one sulfate group that does not participate in intramolecular strong hydrogen bonds, thus, it is readily available to interact with the envelope protein of the virus (Zika\u2212E), then, after formation of the complexes, Zika\u2212E\u22efDS exhibits ten strong salt brides connecting the two fragments against only six salt bridges and two hydrogen bonds in Zika\u2212E\u22efCSA. Our results complement the current view of the interaction between the virus and the receptor glycosoaminoglycans revealing that the negatively charged carboxylate groups in CSA and DS are just as important as the sulfates because of the formation of equally strong salt bridges with the positively charged Arginine and Lysine aminoacids in the envelope protein of the virus.<\/jats:p>","DOI":"10.1002\/cbic.202200351","type":"journal-article","created":{"date-parts":[[2022,8,11]],"date-time":"2022-08-11T12:35:22Z","timestamp":1660221322000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":10,"title":["Initial Recognition and Attachment of the Zika Virus to Host Cells: A Molecular Dynamics and Quantum Interaction Approach"],"prefix":"10.1002","volume":"23","author":[{"given":"Santiago A.","family":"G\u00f3mez","sequence":"first","affiliation":[{"name":"Instituto de Qu\u00edmica Universidad de Antioquia UdeA  Calle 70 No. 52\u201321 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