Novel Scoring Methods for Interactions between Antibodies and Antigens

抗体和抗原之间相互作用的新评分方法

• 批准号: 1932904
• 金额: --
• 依托单位: University of Southampton
• 依托单位国家: 英国
• 项目类别: Studentship
• 财政年份: 2017
• 资助国家: 英国
• 起止时间: 2017 至 无数据
• 项目状态: 已结题
• 来源: https://gtr.ukri.org/projects?ref=studentship-1932904
• 关键词: Novel; Scoring; Methods; Interactions; between

We will combine the latest free energy calculation methods and enhanced sampling molecular dynamics simulations to predict antibody conformations when bound to the target protein epitope, and to subsequently rank the different loop sequences by affinity. At UCB, we have accumulated a large body of experimental data from historical computational antibody designs, for a proof-of-concept target protein. These data will be used to validate the scoring method developed during the project to test for discrimination of known binding and non-binding antibody designs. This feedback will be used to iteratively improve the scoring method

我们将结合联合收割机最新的自由能计算方法和增强的采样分子动力学模拟来预测抗体与靶蛋白表位结合时的构象，并随后通过亲和力对不同的环序列进行排序。在UCB，我们已经从历史计算抗体设计中积累了大量的实验数据，用于概念验证靶蛋白。这些数据将用于验证项目期间开发的评分方法，以检测已知结合和非结合抗体设计的区分。此反馈将用于迭代改进评分方法

项目成果

Higher Affinity Antibodies Bind With Lower Hydration and Flexibility in Large Scale Simulations.

• DOI: 10.3389/fimmu.2022.884110
• 发表时间: 2022
• 期刊: Frontiers in immunology
• 影响因子: 7.3

Molecular Dynamics Simulations of Antibiotic Ceftaroline at the Allosteric Site of Penicillin-Binding Protein 2a (PBP2a)

• DOI: 10.1002/ijch.202000012
• 发表时间: 2020-04-16
• 期刊: ISRAEL JOURNAL OF CHEMISTRY
• 影响因子: 3.2
• 作者: Chiang, Ying-Chih;Wong, Mabel T. Y.;Essex, Jonathan W.
• 通讯作者: Essex, Jonathan W.