Computation and Data Science

摘要 计算和数据科学核心提供各种计算能力，将支持和 加强对艾滋病毒生物学的发现和启发。我们创造了一种灵活而强大的蛋白质工程 结合设计和筛选方法的平台)1-10这些功能支持从头开始蛋白质 配基结合、组装、稳定性和溶解性的设计和优化。互补性 资源支持使用噬菌体和酵母展示进行高通量筛选。11计算模型是 进一步得到原子和粗粒度分子动力学模拟的支持，这些模拟利用实验 数据集12、13和多尺度参数化策略14-23，以模拟艾滋病毒生命周期中的不同相互作用 并生成可测试的假设。一系列进化基因组学资源增加了概念深度， 包括利用灵长类多样性为人类生物学提供信息的系统发育和发现管道 提供对灵长类基因序列和cDNA克隆的访问，以扩展我们的生化和结构 研究。24-27最后，我们在分子动画、科学交流、 以及公众宣传，其特点是创建和传播复杂的、动态的3D可视化 生物过程。

ABSTRACT The Computation and Data Science Core provides a variety of computational capabilities that will support and enhance discovery and illumination of HIV biology. We have created a flexible and robust protein engineering platform that couples both design and screening approaches).1-10 These capabilities support de novo protein design and optimization of ligand binding, assembly, stability, and solubility properties. Complementary resources enable high-throughput screening using phage and yeast display.11 Computational modeling is further bolstered by atomistic and coarse-grained molecular dynamics simulations that leverage experimental datasets12,13 and multiscale parameterization strategies14-23 to model different interactions in the HIV life cycle and generate testable hypotheses. Conceptual depth is added by a range of evolutionary genomics resources, including phylogenetic and discovery pipelines that draw on primate diversity to inform human biology and provide access to primate gene sequences and cDNA clones to extend our biochemical and structural studies.24-27 Finally, we have established unique capabilities in molecular animation, scientific communication, and public outreach that feature the creation and dissemination of sophisticated, dynamic 3D visualizations of biological processes.