The UK High-End Computing Consortium for Biomolecular Simulation

生物分子模拟有巨大的未来空间，可以为生物分子系统提供前所未有的见解。这些方法提供的详细程度，以及它们合理化实验数据的能力和预测能力，已经使它们能够在对医疗保健、生活质量和环境至关重要的各种领域做出重大贡献。英国生物分子模拟界在国际上享有很高的声誉，在药物设计和开发、生物催化、生物纳米技术、化学生物学和医学方面的努力处于世界领先地位。HECBioSim已经在生物纳米技术、药物设计和抗菌素耐药性方面取得了杰出的研究成果。但我们只是触及了表面，目前还有巨大的扩展空间。为此，拥有最大、最现代化的计算设施是必不可少的。联盟的更新将使我们能够继续分配时间为尖端的生物分子模拟。我们将特别强调在工业界工作的实验学家和科学家，以促进计算和实验科学家之间的互动，以及学术界和工业界之间的互动，以鼓励对关键问题进行综合多学科研究。生物分子模拟和建模是药物设计和开发的一个组成部分。制药业需要这一领域训练有素的科学家，也需要开发新方法（例如预测药物结合亲和力、配体选择性和代谢）。该联盟的成员在与工业界合作提供训练有素的科学家和新方法方面有着良好的记录。例如，由联盟成员培养的博士生最近在UCB、联合利华、牛津纳米成像甚至天空广播公司担任软件开发人员。通过HECBioSim拨款所做的工作，许多这些学术与行业合作得到了加强。联盟将继续欢迎来自整个社区的新成员。我们将继续开发计算工具和培训专家和非专家使用生物分子模拟HEC资源。我们建议开发新的工具，使不同分辨率的生物分子系统之间能够相互转换，从而允许用户解决比目前可行的更雄心勃勃的“大挑战”。总之，HECBioSim将促进计算和实验科学家之间的合作，以及在生物分子模拟的所有学科中在工业界和学术界工作的科学家之间的合作，以保持英国在该领域的世界领先地位。

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.