Computational Studies of Anti-Cancer Photochemistry

抗癌光化学的计算研究

• 批准号: 2500397
• 金额: --
• 依托单位: Heriot-Watt University
• 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-2500397
• 关键词: Computational; Studies; Anti; Cancer; Photochemistry

This is a PhD research project in Chemistry. The project will a involve a wide range of electronic structure methods to model photoactivated anti-cancer drugs. Initial emphasis will be on correlated treatments of transition metal compounds, and may involve methodological development and application of novel multi-reference techniques and hybrid methods to treat complex environments. Further work will be toward the photochemistry of larger molecular and supramolecular systems. There will also be the opportunity to consider multi-state non-adiabatic dynamical effects in the photochemistry listed above.

这是化学博士研究项目。该项目将涉及广泛的电子结构方法来建模光活化的抗癌药物。最初的重点将放在过渡金属化合物的相关处理上，并可能涉及新颖的多引用技术的方法论发展和应用，以及处理复杂环境的混合方法。进一步的工作将是针对较大分子和超分子系统的光化学。在上面列出的光化学中，还将有机会考虑多态非绝热动力学效应。