EMPIRICAL CALCULATIONS OF DISULFIDE BONDS

二硫键的经验计算

• 批准号: 8364204
• 负责人: Ellis Benjamin
• 金额: $ 0.11万
• 依托单位: CARNEGIE-MELLON UNIVERSITY
• 依托单位国家: 美国
• 财政年份: 2011
• 资助国家: 美国
• 起止时间: 2011-09-15 至 2013-07-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/8364204
• 关键词: Amino Acids; Biomedical Research; Funding; Grant; High Performance Computing; National Center for Research Resources; Principal Investigator; Research; Research Infrastructure; Resources; Source; United States National Institutes of Health; computer studies; cost; disulfide bond; polypeptide

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. Primary support for the subproject and the subproject's principal investigator may have been provided by other sources, including other NIH sources. The Total Cost listed for the subproject likely represents the estimated amount of Center infrastructure utilized by the subproject, not direct funding provided by the NCRR grant to the subproject or subproject staff. Although disulfide bonds are well understood for their structural impact, few studies have focused on the necessary distance requirements. Current studies have found that distances as close as a three amino acid chain can intra-molecularly disulfide bond to itself. Empirical computational studies using PQSmol¿ has determined that 3 amino acids are necessary to lower the energy for favorable disulfide bond formation. I would like to determine energy calculations of modified polypeptides.

这个子项目是许多利用资源的研究子项目之一 由NIH/NCRR资助的中心拨款提供。子项目的主要支持 而子项目的主要调查员可能是由其他来源提供的， 包括其它NIH来源。 列出的子项目总成本可能 代表子项目使用的中心基础设施的估计数量， 而不是由NCRR赠款提供给子项目或子项目工作人员的直接资金。 虽然二硫键对结构的影响已被充分理解，但很少有研究关注必要的距离要求。目前的研究发现，距离近至三个氨基酸链的距离可以在分子内与自身形成二硫键。使用PQSmol <$的经验计算研究已经确定3个氨基酸对于降低有利的二硫键形成的能量是必要的。我想确定修改后的多肽的能量计算。