CCPBioSim: Biomolecular Simulation at the Life Science Interface

生物分子模拟旨在为从酶催化水平到细胞的分子结构生物学提供定量的、可预测的模型。建模帮助我们更好地理解我们从实验中获得的信息，并可以在实验信息不可用的情况下提供洞察。分子模拟以定义明确的物理学为基础，是对实验的补充：它们提供的独特洞察力使人们能够在分子水平上理解生物大分子的功能。模拟已被证明在分析蛋白质折叠和自组装、生物催化机制以及动力学在生物分子功能中的重要性方面至关重要。生物分子模拟有助于药物开发(例如基于结构的药物设计和新陈代谢预测)和仿生催化剂的设计，并有助于理解疾病和耐药性的分子基础。然而，生物分子的复杂性意味着模拟它们是非常具有挑战性的，并且仍然是国际上活跃的研究领域。CCPBioSim是英国的研究人员网络，它汇集了专业知识，以支持生物分子模拟器在当前科学理解和计算资源范围内执行可行的最佳计算。我们积极参与生物分子模拟器的国际社会，以确保英国能够获得最新的想法和见解。我们推动方法学的发展，以提高最先进的水平，并将生物分子模拟与新兴的实验工具相结合。我们接受技术改进，使我们的模拟更快、更准确，并为更广泛的研究人员社区所用。我们通过组织会议和培训研讨会与我们的社区接触，我们提供的软件使他们的模拟更具挑战性和更有效。

Biomolecular simulation aims to provide quantitative, predictive models for molecular structural biology from the level of enzyme catalysis up to cells. Modelling helps us to better understand the information we obtain from our experiments, and can provide insight in situations where experimental information is unavailable. Molecular simulations are based based on well-defined physics, and complement experiments: the unique insight they provide gives molecular level understanding of how biological macromolecules function. Simulations have proved crucial in analysing protein folding and self-assembly, mechanisms of biological catalysis, and the importance of dynamics in biomolecular function. Biomolecular simulations contribute to drug development (e.g. in structure-based drug design and predictions of metabolism) and design of biomimetic catalysts, and in understanding the molecular bases of disease and drug resistance. However, the complexity of biological molecules means that simulating them is extremely challenging, and remains an active areas of research internationally. CCPBioSim is the UK network of researchers that brings together expertise to support biomolecular simulators to perform the best calculations feasible within current scientific understanding and compute resources. We actively engage with the international community of biomolecular simulators, to ensure that the UK has access to the most up to date ideas and insights. We drive methodological developments to improve the state of the art and to integrate biomolecular simulation with emerging experimental tools. We embrace technological improvements that make our simulations faster, more accurate and accessible to a broader community of researchers. We engage with our community by organising conferences and training workshops, and we provide software that makes their simulations less challenging and more effective.