Molecular Modeling of the Shigella flexneri Serogroup 3 and 5 O-Antigens and Conformational Relationships for a Vaccine Containing Serotypes 2a and 3a
Abstract
:1. Introduction
2. Materials and Methods
2.1. φ, ψ PMF Calculations
2.2. Molecular Dynamics
- 3a: →2)-[αDGlc(1→3)]αLRha(1→2)-αLRha(1→3)-αLRha2Ac(1→3)-βDGlcNAc-(1→
- 3b: →2)-αLRha(1→2)-αLRha(1→3)-αLRha2Ac(1→3)-βDGlcNAc-(1→
- 5a: →2)-αLRha(1→2)-[αDGlc(1→3)]αLRha(1→3)-αLRha(1→3)-βDGlcNAc-(1→
- 5b: →2)-[αDGlc(1→3)]αLRha(1→2)-[αDGlc(1→3)]αLRha(1→3)-αLRha(1→3)-βDGlcNAc-(1→
2.3. Block Averaging Analysis
2.4. Data Analysis
3. Results
3.1. Simulation Convergence
3.2. O-Ag Flexibility
3.3. O-Ag Conformations
3.4. O-Ag Glycosidic Linkage Conformations
4. Discussion
Supplementary Materials
Author Contributions
Funding
Acknowledgments
Conflicts of Interest
References
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Hlozek, J.; Owen, S.; Ravenscroft, N.; Kuttel, M.M. Molecular Modeling of the Shigella flexneri Serogroup 3 and 5 O-Antigens and Conformational Relationships for a Vaccine Containing Serotypes 2a and 3a. Vaccines 2020, 8, 643. https://doi.org/10.3390/vaccines8040643
Hlozek J, Owen S, Ravenscroft N, Kuttel MM. Molecular Modeling of the Shigella flexneri Serogroup 3 and 5 O-Antigens and Conformational Relationships for a Vaccine Containing Serotypes 2a and 3a. Vaccines. 2020; 8(4):643. https://doi.org/10.3390/vaccines8040643
Chicago/Turabian StyleHlozek, Jason, Sara Owen, Neil Ravenscroft, and Michelle M. Kuttel. 2020. "Molecular Modeling of the Shigella flexneri Serogroup 3 and 5 O-Antigens and Conformational Relationships for a Vaccine Containing Serotypes 2a and 3a" Vaccines 8, no. 4: 643. https://doi.org/10.3390/vaccines8040643