Research Initiation Award: Next-Generation, Atomically-Anistropic Force Field Generation for Carbohydrates

Research Initiation Awards provide support for junior and mid-career faculty at Historically Black Colleges and Universities who are building new research programs or redirecting and rebuilding existing research programs. It is expected that the award helps to further the faculty member's research capability and effectiveness, improve research and teaching at the home institution, and involves undergraduate students in research experiences.

The award to Spelman College provides an opportunity to enhance computational models that enhance the understanding of chemical behavior. Undergraduate students at Spelman College will gain essential skills in data analysis, programming, and software-assisted computation.

Carbohydrates are an essential class of biomolecules with the potential to be used in drug development and/or alternative energy. At present, computational studies of carbohydrate dynamics are limited due to the lack of accurate models for simulating their molecular behavior. The goal of this project is to develop improved models, called “force fields”, that will be used investigate the molecular behavior of carbohydrates in aqueous solution.

Specific aims of the project are to a) parameterize and validate force fields for water and for naturally occurring monosaccharides, and b) use simulations to understand the underlying physics of the anomeric and exo-anomeric effects in solution. To accomplish these goals, SAPT (Symmetry-Adapted Permutation Theory) calculations will be employed as a benchmark for parameter optimization of the force field using the MASTIFF (Multipolar, Anisotropic Slater-Type Intermolecular Force Field) functional form, where the latter is used to capture the angular dependence of the molecular electron density.

The resulting carbohydrate force fields will be made open-source and broadly available, thus providing the scientific community with access to more accurate simulations of this important class of biomolecules.

This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.