The UK High-End Computing Consortium for Biomolecular Simulation

英国生物分子模拟高端计算联盟

基本信息

批准号：
EP/R029407/1
负责人：
Syma Khalid
金额：
$ 40.96万
依托单位：
University of Southampton
依托单位国家：
英国
项目类别：
Research Grant
财政年份：
2019
资助国家：
英国
起止时间：
2019 至无数据
项目状态：
已结题

来源：
https://gtr.ukri.org/projects?ref=EP%2FR029407%2F1
关键词：
UK End Computing Consortium Biomolecular

项目摘要

There is tremendous future scope for biomolecular simulation to provide unprecedented insights into biomolecular systems. The level of detail afforded by these methods, along with their ability to rationalise experimental data and their predictive power are already enabling them to make significant contributions in a wide variety of areas that are crucial for healthcare, quality of life and the environment. The UK biomolecular simulation community has a strong international reputation, with world-leading efforts in in drug design and development, biocatalysis, bionano-technology, chemical biology and medicine. HECBioSim has already delivered outstanding research with impact in bionanotechology, drug design and AMR. But we have only just scratched the surface and there is currently huge room for expansion. Having access to the largest, most modern computing facilities is essential for this. Renewal of the Consortium will enable us to continue allocating time ARCHER for cutting-edge biomolecular simulations.We will place a special emphasis on reaching out to experimentalists and scientists working in industry in order to foster interactions between computational and experimental scientists, and academia and industry to encourage integrated multidisciplinary studies of key problems.Biomolecular simulation and modelling is an integral part of drug design and development. The pharmaceutical industry needs well-trained scientists in this area, as well as the development of new methods (e.g. for prediction of drug binding affinities, ligand selectivity and metabolism). Members of the consortium have a strong track record of collaboration with industry to deliver trained scientists and new methodologies. For example, PhD students trained by consortium members have recently taken up positions in UCB, Unilever, Oxford Nanoimaging and even Sky Broadcasting as software developer. Many of these academic-industry collaborations have been strengthened by work done through HECBioSim allocations. The Consortium will continue to welcome new members from across the whole community. We will continue to develop computational tools and training for both experts and non-experts using biomolecular simulation on HEC resources. We propose to develop new tools that will enable inter-conversion between biomolecular systems at different levels of resolution thereby allowing users to tackle more ambitious 'grand challenges' than are currently feasible.In summary HECBioSim will foster collaborations between computational and experimental scientists between scientists working in industry and academia in all disciplines within biomolecular simulation to maintain the UK as a world-leader in this field.

生物分子模拟的未来范围很大，可以为生物分子系统提供前所未有的见解。这些方法提供的细节水平，以及它们合理化实验数据及其预测能力的能力已经使他们能够在各种对医疗保健，生活质量和环境至关重要的领域中做出重大贡献。英国生物分子模拟社区在药物设计和开发，生物催化，比奥纳诺技术，化学生物学和医学方面的世界领先努力。 Hecbiosim已经对BionAnotechology，Drug Design和AMR的影响进行了出色的研究。但是我们只是刮擦了表面，目前有巨大的扩展空间。访问最大，最现代的计算设施对此至关重要。该财团的更新将使我们能够继续分配时间弓箭手进行尖端的生物分子模拟。我们将特别强调与从事行业工作的实验者和科学家联系，以促进计算和实验科学家之间的互动，以及学术界和行业之间的相互作用，以及工业界的多学科研究，以鼓励键入的型号模拟和建立模型。制药行业需要该领域训练有素的科学家以及新方法的发展（例如，用于预测药物结合亲和力，配体选择性和代谢）。该财团的成员与行业合作有良好的记录，以提供训练有素的科学家和新方法。例如，由财团成员培训的博士生最近在UCB，联合利华，牛津纳米影像范围内担任职位，甚至是Sky Broadsing作为软件开发人员。通过Hecbiosim分配完成的工作，许多学术行业的合作都得到了加强。该财团将继续欢迎来自整个社区的新成员。我们将继续使用HEC资源的生物分子模拟为专家和非专家开发计算工具和培训。我们建议开发新工具，以不同级别的分子系统之间的转化，从而使用户能够应对比目前可行的更雄心勃勃的“宏伟挑战”。总结，Hecbiosim将促进计算合作，将在行业和在所有远景中的科学家之间在该领域中的学术界之间的研究中促进在该领域中的一名领域，以维持该业务中的整个领域。