Potential Energy Surfaces of Various Accuracy for Bio-molecular Simulations

用于生物分子模拟的各种精度的势能面

• 批准号: EP/J014133/1
• 负责人: Lorna Smith
• 金额: $ 5.7万
• 依托单位: University of Edinburgh
• 依托单位国家: 英国
• 项目类别: Research Grant
• 财政年份: 2011
• 资助国家: 英国
• 起止时间: 2011 至 无数据
• 项目状态: 已结题
• 来源: https://gtr.ukri.org/projects?ref=EP%2FJ014133%2F1
• 关键词: Potential; Energy; Surfaces; Various; Accuracy

Molecular simulation lies at the heart of physically-inspired atomistic approaches to computational chemistry and biochemistry. The potential energy surfaces that describe basic molecular interactions are the algorithmic core of all molecular simulations, and together with the computer programs that implement them, they define the central cyberinfrastructure in this field. We have brought together a consortium of UK and US experts in molecular simulation, force field development, optimization and HPC and computer science, providing a unique combination of complementary skills. Our aim is to exploit these skills to address the software challenges that arise when the mathematical models of potential energy surfaces become more accurate but algorithmically more complex, in order to create robust, sustainable software that will ultimately be disseminated to simulators world-wide. This proposal is for travel funding to allow the consortium to further develop the collaboration and ideas for a potential full scientific proposal in early 2012. As such, many of the specifics are not clearly defined, and our main aim of this travel proposal will be to utilise this funding to facilitate face to face meetings to fully scope and define a full scientific proposal.

分子模拟是计算化学和生物化学的物理原子论方法的核心。描述基本分子相互作用的势能面是所有分子模拟的算法核心，与实现它们的计算机程序一起，它们定义了该领域的中央网络基础设施。我们汇集了英国和美国在分子模拟，力场开发，优化和HPC和计算机科学方面的专家，提供了独特的互补技能组合。我们的目标是利用这些技能来解决势能面的数学模型变得更准确但算法更复杂时出现的软件挑战，以创建强大，可持续的软件，最终将传播到世界各地的模拟器。该提案是差旅费，以便该合作体能够进一步发展合作，并为2012年初可能提出的全面科学提案提出设想。因此，许多具体细节没有明确定义，我们这次旅行提案的主要目的是利用这笔资金促进面对面的会议，以充分确定和定义一个完整的科学提案。