Molecular Simulation

分子模拟

• 批准号: CRC-2016-00271
• 负责人: Tieleman, Peter
• 金额: $ 10.93万
• 依托单位: University of Calgary
• 依托单位国家: 加拿大
• 项目类别: Canada Research Chairs
• 财政年份: 2017
• 资助国家: 加拿大
• 起止时间: 2017-01-01 至 2018-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=643182
• 关键词: Molecular; Simulation

The interactions between atoms and molecules are at the basis of every physical, chemical, and biological process. Molecular simulation uses high performance computing and sophisticated models to understand these interactions. Once primarily the area of statistical mechanics and theoretical physics, molecular simulation has become a powerful and universally used method in physics, chemistry, material science, biotechnology, drug design, neuroscience and other areas. My goal is to further develop models and algorithms to broaden the scope of molecular simulation and apply these models to a range of biological problems from fundamental mechanisms of cell function to applications in drug delivery technology.

原子与分子之间的相互作用是每个物理，化学和生物学过程的基础。分子模拟使用高性能计算和复杂模型来了解这些相互作用。曾经主要是统计力学和理论物理学领域，分子模拟已成为物理，化学，材料科学，生物技术，药物设计，神经科学和其他领域的强大而普遍使用的方法。我的目标是进一步开发模型和算法，以扩大分子模拟的范围，并将这些模型应用于一系列生物学问题，从细胞功能的基本机制到药物输送技术的应用。