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dc.contributor.authorYang, M.
dc.contributor.authorHuang, J.
dc.contributor.authorSimon, R.
dc.date.accessioned2019-11-01T12:49:40Z
dc.date.available2019-11-01T12:49:40Z
dc.date.issued2017
dc.identifier.urihttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85021685963&doi=10.1038%2fs41598-017-04532-9&partnerID=40&md5=46f19721a143826ed28a6cd86b4db0cf
dc.identifier.urihttp://hdl.handle.net/10713/11348
dc.description.abstractTo better understand the conformational properties of the glycan shield covering the surface of the HIV gp120/gp41 envelope (Env) trimer, and how the glycan shield impacts the accessibility of the underlying protein surface, we performed enhanced sampling molecular dynamics (MD) simulations of a model glycosylated HIV Env protein and related systems. Our simulation studies revealed a conformationally heterogeneous glycan shield with a network of glycan-glycan interactions more extensive than those observed to date. We found that partial preorganization of the glycans potentially favors binding by established broadly neutralizing antibodies; omission of several specific glycans could increase the accessibility of other glycans or regions of the protein surface to antibody or CD4 receptor binding; the number of glycans that can potentially interact with known antibodies is larger than that observed in experimental studies; and specific glycan conformations can maximize or minimize interactions with individual antibodies. More broadly, the enhanced sampling MD simulations described here provide a valuable tool to guide the engineering of specific Env glycoforms for HIV vaccine design. Copyright 2017 The Author(s).en_US
dc.description.sponsorshipFinancial support from the NIH (GM070855) is acknowledged.en_US
dc.description.urihttps://doi.org/10.1038/s41598-017-04532-9en_US
dc.language.isoen_USen_US
dc.publisherNature Publishing Groupen_US
dc.relation.ispartofScientific Reports
dc.subject.meshMolecular Conformationen_US
dc.subject.meshMolecular Dynamics Simulationen_US
dc.subject.meshPolysaccharides--chemistryen_US
dc.subject.meshenv Gene Products, Human Immunodeficiency Virus--chemistryen_US
dc.titleConformational Heterogeneity of the HIV Envelope Glycan Shielden_US
dc.typeArticleen_US
dc.identifier.doi10.1038/s41598-017-04532-9
dc.identifier.pmid28667249


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