Advancing structure-based drug design with novel binding free-energy calculations methods

通过新颖的结合自由能计算方法推进基于结构的药物设计

• 批准号: 2112713
• 金额: --
• 依托单位: University of Edinburgh
• 依托单位国家: 英国
• 项目类别: Studentship
• 财政年份: 2018
• 资助国家: 英国
• 起止时间: 2018 至 无数据
• 项目状态: 已结题
• 来源: https://gtr.ukri.org/projects?ref=studentship-2112713
• 关键词: Advancing; structure; based; drug; design

This thesis focuses on the development of new molecular simulations methods to improve the state of the art of computer-aided drug design. The student will research and implement in computer programs new algorithms to improve the speed and accuracy of free energy calculations to optimise the potency of small molecules as ligands for proteins. This project is within the remit of the following EPSRC research areas: artificial intelligence technologies, computational and theoretical chemistry, chemical biology and biological chemistry, This project is aligned with EPSRC themes:Physical Sciences, Healthcare Technologies.

本论文的重点是发展新的分子模拟方法，以提高计算机辅助药物设计的艺术水平。学生将研究并在计算机程序中实现新的算法，以提高自由能计算的速度和准确性，以优化小分子作为蛋白质配体的效力。该项目属于以下EPSRC研究领域的职权范围：人工智能技术，计算和理论化学，化学生物学和生物化学，该项目与EPSRC主题一致：物理科学，医疗保健技术。