TACSY: Training Alliance for Computational Systems Chemistry

TACSY：计算系统化学培训联盟

• 批准号: EP/X025837/1
• 负责人: Annette Taylor
• 金额: $ 33.8万
• 依托单位: University of Sheffield
• 依托单位国家: 英国
• 项目类别: Research Grant
• 财政年份: 2023
• 资助国家: 英国
• 起止时间: 2023 至 无数据
• 项目状态: 未结题
• 来源: https://gtr.ukri.org/projects?ref=EP%2FX025837%2F1
• 关键词: TACSY; Training; Alliance; Computational; Systems

Many important questions and grand challenges in research, industry, and society involve large and complex networks of chemical reactions. Some examples are: studying metabolic networks in humans; planning and optimizing chemical synthesis in industry and research labs; modeling the fragmentation process in mass spectrometry; developing personalized medicine; probing hypotheses of the origins of life; monitoring environmental pollution in air, water, and soil. In project TACsy, we will develop ground-breaking new computational methods for analyzing such networks of chemical reactions and we will train a new generation of excellent and innovative early stage researchers (ESRs) capable of evolving and applying these methods in research and industry. Combined, these efforts carry very strong potential for impact on the grand challenges mentioned above, on the EU commission priority on jobs, growth, investment, and competitiveness, and on the well-being of EU citizens. The research methodology of TACsy arises from the novel application of formalisms, algorithms, and computational methods from computer science to questions in systems chemistry. The first steps demonstrating the strong capabilities of this approach have recently been made. In TACsy, the ESRs will vastly expand these methods and their formal foundations, they will create efficient algorithms and implementations of them, and they will use these implementations for research in complex chemical systems in three flagship application areas. TACsy is a consortium of world-class, experienced scientists which will ensure excellent research training conditions for the ESRs in this highly interdisciplinary field. Through a carefully designed training programme and secondments at leading industry partners, the ESR will acquire a broad career perspective and a strong set of transferable skills. Their unique blend of competences from computer science and chemistry will further increase their high employment.

研究、工业和社会中的许多重要问题和重大挑战都涉及到庞大而复杂的化学反应网络。以下是一些示例：研究人类的代谢网络;规划和优化工业和研究实验室的化学合成;在质谱分析中模拟碎片过程;开发个性化医学;探索生命起源的假设;监测空气，水和土壤中的环境污染。在TACsy项目中，我们将开发突破性的新计算方法来分析这种化学反应网络，我们将培养新一代优秀和创新的早期研究人员（ESR），能够在研究和工业中发展和应用这些方法。这些努力结合在一起，对上述重大挑战，对欧盟委员会在就业、增长、投资和竞争力方面的优先事项，以及对欧盟公民的福祉，都具有非常强大的影响潜力。TACsy的研究方法源于计算机科学中的形式主义，算法和计算方法在系统化学中的新应用。最近已经迈出了第一步，显示了这一办法的强大能力。在TACsy中，ESRs将极大地扩展这些方法及其正式基础，他们将创建高效的算法和实现，并将这些实现用于三个旗舰应用领域的复杂化学系统研究。TACsy是一个由世界一流、经验丰富的科学家组成的联盟，将确保在这个高度跨学科的领域为ESRs提供优良的研究培训条件。通过精心设计的培训计划和借调到领先的行业合作伙伴，ESR将获得广阔的职业前景和一套强大的可转移技能。他们独特的计算机科学和化学能力将进一步提高他们的高就业率。