Drug delivery methodologies, such as those based on drug encapsulation into micelles, have shown promising characteristics and warrant for further investigations. The understanding of self-assembly of Span80 into micelles is an important step in the development of drug encapsulation based on this relatively non-expensive amphiphile. Sorbitan monooleate, also known as Span80, includes a 5-membered ring with three hydroxyl groups which contribute to a broad set of configurations and a complex energy landscape. An accurate description of the phenomenon is highly contingent on the accuracy of force field parameters governing it's interaction with other molecules. These parameters, in commonly used force fields like AMBER-03 and GROMOS-53a6, are either unavailable, or are not accurate enough. In this study, we discuss parameterization of polysorbate like molecules such as Span80 for AMBER-ff03 and GROMOS-53a6, via quantum mechanical calculations. The parameterization approach can be used basically to refine parameters for various force fields. Same principles can be generically applied to other novel molecules, when force field parameters are not readily available.

Development of force field for polysorbate like molecules using ab initio calculation methodology

243rd National Meeting (2012)

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