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Modelling and molecular dynamics simulation studies on a hexagonal glycolipid assembly

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Abstract

The hexagonal columnar phase (HI) of an aqueous formulation of octyl β-glucoside with 67 % lipid content was modelled and 15-ns molecular dynamics simulation was performed. Initial investigations on the aggregation size led to good correlation of simulation and experimental d-spacing for a 12 molecule cylinder core. The corresponding hexagonal phase was stable over the entire simulation time and provided conclusive local density profiles. Hydrogen bonding analyses showed only minor differences in the bonding profile between the hexagonal and a previously reported micellar phase. However, the glycoside interaction decreases with increasing curvature, i.e. from a lamellar assembly over the hexagonal phase to the micelle, while the opposite behaviour applies for interactions with water. A view into the water dynamics revealed an anisotropic-correlated diffusion process with higher mobility along the cylinder axes than perpendicular to them.

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Acknowledgments

Simulations were performed on multiple cpus on a SGI cluster at the University of Malaya. The access of these computational resources is gratefully acknowledged. The research was financially supported by the University of Malaya under Grant PS457/2010A. The authors thank Professor Dr. Sithi Vanayakam Muniandi for inspiring discussions on anomalous diffusion processes and Nguan Hock Seng for assistance in data analysis.

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Authors and Affiliations

  1. Chemistry Department, Faculty of Science, University of Malaya, 50603, Kuala Lumpur, Malaysia

    Sara Ahmadi & Thorsten Heidelberg

  2. Department of Chemistry, Firoozabad Branch, Islamic Azad University, Firoozabad, Iran

    Sara Ahmadi

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  1. Sara Ahmadi
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  2. Thorsten Heidelberg
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Correspondence to Thorsten Heidelberg.

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Ahmadi, S., Heidelberg, T. Modelling and molecular dynamics simulation studies on a hexagonal glycolipid assembly. J IRAN CHEM SOC 14, 65–74 (2017). https://doi.org/10.1007/s13738-016-0958-z

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