SCI: NMI Deployment (CHE): GridChem: Cyberinfrastructure for Computational Chemistry

该提案将开发和部署机制，以促进计算研究最重要领域的研究和教育。GRIDCHEM被定义为全国所有计算化学家的公共接口，但它的应用将不仅仅局限于化学学科。许多具有重大科学和工业意义的领域都依赖于对其组成成分的化学性质的了解。现代医学依赖于了解疾病的化学成分和我们身体的功能。基因组学和蛋白质组学领域涉及了解构成人类基因的分子和它们制造的蛋白质，即化学。纳米技术是在分子水平上研究材料和机制，即化学。人类活动对环境的影响本质上是什么污染分子与我们星球的空气和海洋相互作用的问题，即化学。任何研究由原子组成的系统，其中原子尺度是重要的，本质上是化学的一个子集。为了预测这些系统的行为，需要使用先进的计算硬件和软件。GRIDCHEM将以无缝统一的方式提供所需的访问，其结果是，最先进的计算化学技术和资源将提供给任何需要他们在基因组医学、纳米材料、全球气候变化和许多其他紧迫问题上取得进展的研究人员或学生，这些问题将受益于本提案的结果。

This proposal will develop and deploy mechanisms that will facilitate the research and education in the most important area of computational research. GRIDCHEM is defined as a common interface for all of the nation's computational chemists, but it will have applications beyond only the discipline of chemistry. Many fields of great scientific and industrial importance depend on understanding the chemistry of their constituents. Modern medicine depends on understanding the chemistry of disease and the functioning of our bodies. The fields of genomics and proteomics are involved with understanding the molecules which make up the human gene and those proteins which they manufacture, i.e. chemistry. Nanotechnology is the study of materials and mechanisms at the molecular level, i.e. chemistry. The impact of human activity on the environment is essentially a question of what polluting molecules are interacting with the air and oceans of our planet, i.e., chemistry. Any study which deals with systems made of atoms, in which the atomic scale is important is essentially a subset of chemistry. In order to predict the behavior of these systems, access to advanced computational hardware and software are required. GRIDCHEM will provide the required access in a seamless uniform way, with the result that the most advanced computational chemistry techniques and resources will become available to any researcher or student that needs them to make progress in genomic medicine, nano-materials, global climate change, and many other urgent issues which will benefit from the results of this proposal.