Enhancing Protein and Ligand Sampling in Molecular Simulations by Fully Adaptive Simulated Tempering (FAST)

通过完全自适应模拟回火 (FAST) 增强分子模拟中的蛋白质和配体采样

• 批准号: 2751142
• 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: 2022
• 资助国家: 英国
• 起止时间: 2022 至 无数据
• 项目状态: 未结题
• 来源: https://gtr.ukri.org/projects?ref=studentship-2751142
• 关键词: Enhancing; Protein; Ligand; Sampling; Molecular

The overall objective of the research is to develop, characterise, and model novel electrodes with properties defined by their size, geometry, structure or composition. The emphasis will be on micrometre size electrodes as the aim is to construct miniaturised chemical sensors for medical, biological or environmental applications. The project will involve the development and characterisation of a range of electrode surfaces prepared, for example, by templated electrodeposition to produce nanostructured surfaces, by a combination of elements to produce novel electrode materials, by modifying existing fabrication procedures to produce different geometries, by constructing arrays of electrode rather than single electrodes. Characterisation of the electrode surfaces will be carried out with conventional electroanalytical and physical techniques as well as theoretical or numerical modelling. The project will involve regular visits to the company (Zimmer & Peacock) to exploit their manufacturing facilities.

这项研究的总体目标是开发、表征和模拟具有由其尺寸、几何形状、结构或组成定义的特性的新型电极。重点将放在微米尺寸的电极上，因为目标是构建用于医疗、生物或环境应用的微型化学传感器。该项目将涉及一系列电极表面的开发和表征，例如，通过模板化电沉积来制备纳米结构表面，通过组合元素来生产新型电极材料，通过修改现有制造程序来产生不同的几何形状，通过构建电极阵列而不是单一电极来制备。将使用传统的电分析和物理技术以及理论或数值模拟来确定电极表面的特征。该项目将包括定期访问该公司(Zimmer&Peacock)，以利用他们的制造设施。