Understanding interactions between minerals and small biopolymers under extreme conditions

该项目将计算机筛选和湿法实验室实验相结合，以全面了解硅酸盐矿物与氨基酸、肽、类肽和蛋白质等与生物相关的小分子之间的相互作用。我们的目标是研究这些有机分子的稳定性及其矿物质对环境条件的适应性。我们将重点采样在极端环境条件下盐度、离子组成和pH的影响。该项目是数据驱动的，从分子模拟获得的统计数据将用于指导实验研究。这样的战略使我们能够建立一种方案，其中使用计算筛选来采样矿物-生物有机系统，通知并指导实验室测试。

This project combines computational screening and wet-lab experiments to develop a comprehensive understanding of the interactions between silicate minerals and small biologically-relevant molecules,such as amino acids, peptides, peptoids and proteins. Our goal is to study the stability of these organic molecules and their mineral-enabled adaptability to environmental conditions. We will focus onsampling the effects of salinity, ion compositions and pH at the extremes of environmental conditions. The project is data-driven, where the statistics obtained from molecular simulations will be used toguide the experimental studies. Such strategy allows us to establish a protocol where computational screening is used to sample mineral-bioorganic systems, informing and directing laboratory tests.