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

研究启动奖为历史上黑人学院和大学的初级和中级职业教师提供支持，他们正在建立新的研究项目或重新定向和重建现有的研究项目。预计该奖项将有助于进一步提高教师的研究能力和效率，改善家庭机构的研究和教学，并使本科生参与研究经验。授予斯佩尔曼学院提供了一个机会，以加强计算模型，提高化学行为的理解。 Spelman College的本科生将获得数据分析，编程和软件辅助计算方面的基本技能。碳水化合物是一类重要的生物分子，具有用于药物开发和/或替代能源的潜力。目前，碳水化合物动力学的计算研究是有限的，由于缺乏准确的模型来模拟其分子行为。该项目的目标是开发改进的模型，称为“力场”，将用于研究碳水化合物在水溶液中的分子行为。该项目的具体目标是a）参数化和验证水和天然单糖的力场，以及B）使用模拟来理解溶液中异头和外异头效应的基本物理学。为了实现这些目标，SAPT（对称适应置换理论）计算将被用作使用MASTIFF（多极各向异性Slater型分子间力场）函数形式的力场参数优化的基准，其中后者用于捕获分子电子密度的角度依赖性。由此产生的碳水化合物力场将开放源代码并广泛使用，从而为科学界提供对这类重要生物分子更准确的模拟。该奖项反映了NSF的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。

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.