Taste of Sugar at the Membrane: Thermodynamics and Kinetics of the Interaction of a Disaccharide with Lipid Bilayers
Biophysical Journal, ISSN: 0006-3495, Vol: 104, Issue: 3, Page: 622-632
2013
- 23Citations
- 45Captures
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Example: if you select the 1-year option for an article published in 2019 and a metric category shows 90%, that means that the article or review is performing better than 90% of the other articles/reviews published in that journal in 2019. If you select the 3-year option for the same article published in 2019 and the metric category shows 90%, that means that the article or review is performing better than 90% of the other articles/reviews published in that journal in 2019, 2018 and 2017.
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Metrics Details
- Citations23
- Citation Indexes23
- 23
- CrossRef20
- Captures45
- Readers45
- 45
Article Description
Sugar recognition at the membrane is critical in various physiological processes. Many aspects of sugar-membrane interaction are still unknown. We take an integrated approach by combining conventional molecular-dynamics simulations with enhanced sampling methods and analytical models to understand the thermodynamics and kinetics of a di-mannose molecule in a phospholipid bilayer system. We observe that di-mannose has a slight preference to localize at the water-phospholipid interface. Using umbrella sampling, we show the free energy bias for this preferred location to be just −0.42 kcal/mol, which explains the coexistence of attraction and exclusion mechanisms of sugar-membrane interaction. Accurate estimation of absolute entropy change of water molecules with a two-phase model indicates that the small energy bias is the result of a favorable entropy change of water molecules. Then, we incorporate results from molecular-dynamics simulation in two different ways to an analytical diffusion-reaction model to obtain association and dissociation constants for di-mannose interaction with membrane. Finally, we verify our approach by predicting concentration dependence of di-mannose recognition at the membrane that is consistent with experiment. In conclusion, we provide a combined approach for the thermodynamics and kinetics of a weak ligand-binding system, which has broad implications across many different fields.
Bibliographic Details
http://www.sciencedirect.com/science/article/pii/S0006349512051223; http://dx.doi.org/10.1016/j.bpj.2012.12.011; http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=84873386975&origin=inward; http://www.ncbi.nlm.nih.gov/pubmed/23442913; https://linkinghub.elsevier.com/retrieve/pii/S0006349512051223; http://www.cell.com/biophysj/abstract/S0006-3495(12)05122-3
Elsevier BV
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