MERGING PHYSICAL BIOINFORMATICS AND MOLECULAR SIMULATIONS INVESTIGATING THE FUN

该子项目是利用 由NIH/NCRR资助的中心赠款提供的资源。子项目和 研究者（PI）可能从另一个NIH来源获得主要资金， 因此可以在其他CRISP条目中表示。列出的机构是 中心，不一定是研究者的机构。 我的研究计划的主要目标是进行蛋白质-RNA复合物的形成和功能的比较研究，这些蛋白质-RNA复合物参与了生命的所有三个领域的翻译过程。本次LRAC更新中要求的计算机时间将专门用于表征tRNA和ATP与氨酰-tRNA合成酶的相互作用、核糖体蛋白（r-蛋白）的折叠以及天然抗生素与核糖体签名的信号相互作用。除了解决现代翻译中蛋白质合成的项目外，我们还将研究粘土表面催化的非核糖体肽形成的RNA世界场景。我们的方法包括将进化的见解整合到全原子分子动力学（MD）模拟和粗粒度模型中。

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. The primary goals of my research program are to carry out comparative investigations of the formation and function of protein-RNA complexes involved in the translation process across all three domains of life. The computer time requested in this LRAC renewal will be applied specifically to characterize the interactions of tRNA and ATP with the aminoacyl-tRNA synthetases, the folding of the ribosomal proteins (r-proteins), and the signaling interactions of natural antibiotics with ribosomal signatures. In addition to the projects addressing protein synthesis in modern translation, we will study the RNA world scenario of non-ribosomal peptide formation catalyzed by clay surfaces. Our approach involves integrating evolutionary insights into both full atom molecular dynamics (MD) simulations and coarse-grained models.