Computational and Bioinformatics Research Core

糖科学卓越研究中心(GlyCORE)核心3：计算化学和 生物信息学研究核心将提供多种优秀的计算，以支持对多个 糖科学主题，重点介绍GlyCORE中包含的项目。糖科学的许多方面都是顺从的。 能够从计算研究中获益。多聚糖和糖共轭化合物的计算研究可以 为实验工作提供关键的补充数据，以加快现代化的重大进展 糖科学。这样的研究可以在许多方面帮助改善人类的健康状况。的目标是 这项提议是建立和运行GlyCORE计算核心，以帮助维持和增长 密西西比大学成功的GlyCORE项目。核心将具有很高的功能，并实际携带 为协作项目节省了大量所需的研究计算。最优先考虑的将是接口 与初级调查员(JI)和GlyCORE项目的所有其他人员合作。有几个类别 这些计算将对现有的联合执行项目和试点项目有用。核心3将有效地专注于 通过与计划参与者和潜在参与者的会议，让他们了解自己的能力 GlyCORE组织的人员、具体培训课程、网络界面和其他外展方法。 核心3还将与核心1：分析和生物物理化学研究以及核心2：成像密切合作 研究，包括专门用于分析LC-MS/MS数据，以更好地了解关键生化 小路。核心3的工作分为四个具体目标。目标1：支持初级调查人员、飞行员 项目计划研究人员和其他糖科学研究人员在确定计算方法方面 可以在他们的项目中提供帮助。目标2：为糖科学提供计算方法方面的培训。核心3将 组织培训课程，帮助有兴趣了解计算方式和计算内容的研究人员 方法对他们的项目很有用，如果他们把它视为优先事项，还可以教他们如何做自己的事情 完成他们的研究目标和建立自己的技能组合的计算。目标三：广泛开展 糖科学的计算化学和生物信息学计算的范围。目标4：发展和提供 为蛋白质组学产生、分析和解释高通量LC-MS/MS数据的合作流水线， 糖链和代谢组学。

The Glycoscience Center of Research Excellence (GlyCORE) Core 3: Computational Chemistry and Bioinformatics Research Core will provide excellent computations of many kinds to support research on multiple glycoscience topics, with a focus on projects included in GlyCORE. Many aspects of glycoscience are amenable to and can benefit from computational investigation. Computational studies of glycans and glycoconjugates can give key complementary data to experimental work in order to speed significant progress in modern glycoscience. Such research can help ameliorate the human health condition in myriad ways. The objective of this proposal is to establish and operate the GlyCORE Computational core that will help sustain and grow successful GlyCORE projects at the University of Mississippi. The core will be highly functional and actually carry out much of the needed research calculations for collaborative projects. The topmost priority will be to interface with the Junior Investigators (JI) and all other personnel of the GlyCORE project. There are several categories of calculations that will be useful for the existing JI Projects and Pilot Projects. Core 3 will be effectively focused to make its capabilities known to participants and potential participants in the program, through meetings with the personnel, specific training sessions, a web interface, and other outreach methods organized by GlyCORE. Core 3 will also work closely with Core 1: Analytical and Biophysical Chemistry Research and Core 2: Imaging Research, including specifically for analysis of LC-MS/MS data for better understanding of key biochemical pathways. The work of Core 3 is categorized under four specific aims. Aim 1: Support Junior Investigators, Pilot Project Program Investigators and other glycoscience researchers in identifying computational approaches that can assist them in their projects. Aim 2: Provide training in computational methods for glycoscience. Core 3 will organize training sessions to assist researchers who are interested to understand how and what computational approaches can be useful for their projects and, if they see it as a priority, to teach them how to do their own computations to accomplish their research goals and to build their own skill portfolio. Aim 3: Carry out a wide range of computational chemistry and bioinformatics calculations for glycoscience. Aim 4: Develop and provide a cooperative pipeline to generate, analyze and interpret high-throughput LC-MS/MS data for proteomics, glycomics, and metabolomics.