Importance of conformational and electrostatic contributions in simulations of enzyme reaction mechanisms

构象和静电贡献在酶反应机制模拟中的重要性

• 批准号: DP0665816
• 负责人: Prof Jill Gready
• 金额: $ 18.02万
• 依托单位: The Australian National University
• 依托单位国家: 澳大利亚
• 项目类别: Discovery Projects
• 财政年份: 2006
• 资助国家: 澳大利亚
• 起止时间: 2006-01-01 至 2009-06-30
• 项目状态: 已结题
• 来源: https://dataportal.arc.gov.au/RGS/Web/Grants/DP0665816
• 关键词: Importance; conformational; electrostatic; contributions; simulations

The research will contribute to the development of biomolecular simulation in Australia by demonstrating its potential to complement experiment, and also promote the effective use of APAC (Australian national supercomputer facilities) resources by providing advanced programs and computational protocols for other researchers. It will assist the diffusion of computational biology technology into industrial applications such as rational drug design and protein engineering, as, for example, in our associated Linkage project grant, and provide novel insights into protein engineering and other sorts of design, which transcend concepts currently used in biomimetic chemistry.

该研究将通过展示其对实验的补充潜力，为澳大利亚生物分子模拟的发展做出贡献，并通过为其他研究人员提供先进的程序和计算协议，促进APAC（澳大利亚国家超级计算机设施）资源的有效利用。它将有助于将计算生物学技术扩散到工业应用中，如合理的药物设计和蛋白质工程，例如，在我们相关的链接项目资助中，并为蛋白质工程和其他类型的设计提供新的见解，这些设计超越了目前在仿生化学中使用的概念。