ArticleJournal of the American Chemical Society2009
Mechanism of glycan receptor recognition and specificity switch for avian, swine, and human adapted influenza virus hemagglutinins: a molecular dynamics perspective.
Article in Journal of the American Chemical Society, 2009. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 22 papers.
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Who cites it
22 citing papers in PubMed, 46 citations in OpenAlex.
- CD147 mediates the adsorption of influenza A virus on the cell surface through direct interaction with HA.Frontiers in cellular and infection microbiology · 2025Article
- Comparative Assessment of Water Models in Protein-Glycan Interaction: Insights from Alchemical Free Energy Calculations and Molecular Dynamics Simulations.Journal of chemical information and modeling · 2024Article
- On the potentials of sialic acid derivatives as inhibitors for the mumps virus: A molecular dynamics and quantum chemistry investigation.Virus research · 2023Article
- Glycosylation and the global virome.Molecular ecology · 2023Article
- Protein Sensing Device with Multi-Recognition Ability Composed of Self-Organized Glycopeptide Bundle.International journal of molecular sciences · 2020Article
- Continuous Reassortment of Clade 2.3.4.4 H5N6 Highly Pathogenetic Avian Influenza Viruses Demonstrating High Risk to Public Health.Pathogens (Basel, Switzerland) · 2020Article
- All-atom virus simulations.Current opinion in virology · 2018Review
- New insights into influenza A specificity: an evolution of paradigms.Current opinion in structural biology · 2017Review
- Predicting host tropism of influenza A virus proteins using random forest.BMC medical genomics · 2014Article
- Antiviral activity of (+)-rutamarin against Kaposi's sarcoma-associated herpesvirus by inhibition of the catalytic activity of human topoisomerase II.Antimicrobial agents and chemotherapy · 2014Article
- H5N1 receptor specificity as a factor in pandemic risk.Virus research · 2013Review
- A(H1N1)pdm09 hemagglutinin D222G and D222N variants are frequently harbored by patients requiring extracorporeal membrane oxygenation and advanced respiratory assistance for severe A(H1N1)pdm09 infection.Influenza and other respiratory viruses · 2013Article
- Accurate calculation of mutational effects on the thermodynamics of inhibitor binding to p38α MAP kinase: a combined computational and experimental study.Journal of chemical theory and computation · 2013Article
- Analysis of adaptation mutants in the hemagglutinin of the influenza A(H1N1)pdm09 virus.PloS one · 2013Article
- Understanding the molecular mechanism of the broad and potent neutralization of HIV-1 by antibody VRC01 from the perspective of molecular dynamics simulation and binding free energy calculations.Journal of molecular modeling · 2012Article
- Influenza virus binds its host cell using multiple dynamic interactions.Proceedings of the National Academy of Sciences of the United States of America · 2012Article
- GPU/CPU Algorithm for Generalized Born/Solvent-Accessible Surface Area Implicit Solvent Calculations.Journal of chemical theory and computation · 2012Article
- Molecular modeling, docking and dynamics simulations of GNA-related lectins for potential prevention of influenza virus (H1N1).Journal of molecular modeling · 2012Article
- Molecular-level simulation of pandemic influenza glycoproteins.Methods in molecular biology (Clifton, N.J.) · 2012Article
- Mechanism of 150-cavity formation in influenza neuraminidase.Nature communications · 2011Article
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Authors and funding
9 authors at 1 institution in 1 country.
Funding
Abstract
Hemagglutinins (HA's) from duck, swine, and human influenza viruses have previously been shown to prefer avian and human glycan receptor analogues with distinct topological profiles, pentasaccharides LSTa (alpha-2,3 linkage) and LSTc (alpha-2,6 linkage), in comparative molecular dynamics studies. On the basis of detailed analyses of the dynamic motions of the receptor binding domains (RBDs) and interaction energy profiles with individual glycan residues, we have identified approximately 30 residue positions in the RBD that present distinct profiles with the receptor analogues. Glycan binding constrained the conformational space sampling by the HA. Electrostatic steering appeared to play a key role in glycan binding specificity. The complex dynamic behaviors of the major SSE and trimeric interfaces with or without bound glycans suggested that networks of interactions might account for species specificity in these low affinity and high avidity (multivalent) interactions between different HA and glycans. Contact frequency, energetic decomposition, and H-bond analyses revealed species-specific differences in HA-glycan interaction profiles, not readily discernible from crystal structures alone. Interaction energy profiles indicated that mutation events at the set of residues such as 145, 156, 158, and 222 would favor human or avian receptor analogues, often through interactions with distal asialo-residues. These results correlate well with existing experimental evidence, and suggest new opportunities for simulation-based vaccine and drug development.
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