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

研究启动奖：下一代碳水化合物原子各向异性力场生成

基本信息

批准号：
2101190
负责人：
Mary Van Vleet
金额：
$ 29.92万
依托单位：
Spelman College
依托单位国家：
美国
项目类别：
Standard Grant
财政年份：
2021
资助国家：
美国
起止时间：
2021-06-01 至 2024-05-31
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=2101190&HistoricalAwards=false
关键词：
Research Initiation Award Next Generation

项目摘要

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.

研究启动奖为传统黑人学院和大学的初级和中期职业教师提供支持，他们正在建立新的研究项目或重新指导和重建现有的研究项目。期望该奖项有助于提高教师的研究能力和效率，改善所在机构的研究和教学，并使本科生参与研究经验。该奖项授予斯佩尔曼学院提供了一个机会，以加强对化学行为的理解的计算模型。斯佩尔曼学院的本科生将获得数据分析、编程和软件辅助计算的基本技能。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，由于缺乏精确的模型来模拟碳水化合物的分子行为，碳水化合物动力学的计算研究受到限制。这个项目的目标是开发被称为“力场”的改进模型，用于研究水溶液中碳水化合物的分子行为。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，b)使用模拟来了解溶液中异头和异头效应的潜在物理特性。为了实现这些目标，SAPT（对称适应排列理论）计算将被用作使用MASTIFF（多极，各向异性Slater-Type Intermolecular force field）功能形式的力场参数优化的基准，后者用于捕获分子电子密度的角依赖性。由此产生的碳水化合物力场将被开源并广泛使用，从而为科学界提供更准确地模拟这类重要生物分子的途径。该奖项反映了美国国家科学基金会的法定使命，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。