Potential Energy Surfaces of Various Accuracy for Bio-molecular Simulations

分子模拟是计算化学和生物化学的物理原子方法的核心。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、优化以及高性能计算和计算机科学方面的专家组成的联盟，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当势能面的数学模型变得更加准确但算法变得更加复杂时出现的软件挑战，以便创建健壮、可持续的软件，最终将其传播到世界各地的模拟器。这项提案是为旅行提供资金，以使该财团能够进一步发展合作和想法，以便在2012年初提出一个潜在的全面科学提案。因此，许多细节都没有明确定义，我们这次旅行提案的主要目的将是利用这笔资金，促进面对面的会议，以全面涵盖和定义一个完整的科学提案。

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.