MODELING ANTIBODY-CARBOHYDRATE COMPLEXES-PART B

这个子项目是利用资源的许多研究子项目之一。 由NIH/NCRR资助的中心拨款提供。对子项目的主要支持 子项目的首席调查员可能是由其他来源提供的， 包括美国国立卫生研究院的其他来源。为子项目列出的总成本可能 表示该子项目使用的中心基础设施的估计数量， 不是由NCRR赠款提供给次级项目或次级项目工作人员的直接资金。 将开发建立在JAA-F11抗体上的碳水化合物对接和穿线程序，以提高产量，使用程序自动化几个步骤，包括糖链基序鉴定，使用糖链阵列或STD核磁共振数据作为指南从对接结果中去除假阳性，以及为包含对接基序的糖链虚拟糖链阵列进行碳水化合物穿线。后处理方法，如分子动力学和MM-PB/GBSA计算也将自动进行，以便在发现多个对接结构时提供更好的相对结合想法。这些方法将在A型血型抗体上进行测试。

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. Carbohydrate docking and threading procedures, established on the JAA-F11 antibody, will be developed to improve throughput using a program to automate several steps including glycan motif identification, removal of false positives from docking results using glycan array or STD NMR data as guidelines, and carbohydrate threading of a virtual glycan array for glycans containing the docked motif. Post-processing methods, like molecular dynamics and MM-PB/GBSA calculations will also be automated to provide a better idea of relative binding if more than one docking structure is identified. These methods will be tested on a blood group A antibody.