Predicting Environmental Effects on Structure and Reactivity

预测环境对结构和反应性的影响

• 批准号: DP0560020
• 负责人: Prof Meredith Jordan
• 金额: $ 13.52万
• 依托单位: The University of Sydney
• 依托单位国家: 澳大利亚
• 项目类别: Discovery Projects
• 财政年份: 2005
• 资助国家: 澳大利亚
• 起止时间: 2005-04-14 至 2014-03-31
• 项目状态: 已结题
• 来源: https://dataportal.arc.gov.au/RGS/Web/Grants/DP0560020
• 关键词: Predicting; Environmental; Effects; Structure; Reactivity

This project tackles one of the most important and fundamental problems in theoretical chemistry: solvent effects on chemical reactions. The new methods and computer programs generated will be freely available to the Australian (and international) scientific communitities and will further enhance Australia's strong reputation in Theoretical Chemistry. The applications chosen will allow new technologies in biosensing and strategies in computational drug design to be investigated. This will benefit the Australian biotechnology and pharmaceutical industries and may substantially aid in understanding the mechanism and treatment of disease.

该项目解决了理论化学中最重要和最基本的问题之一：溶剂对化学反应的影响。产生的新方法和计算机程序将免费提供给澳大利亚（和国际）科学界，并将进一步提高澳大利亚在理论化学方面的声誉。 所选择的应用程序将允许生物传感和计算药物设计策略的新技术进行研究。这将有利于澳大利亚的生物技术和制药业，并可能大大有助于了解疾病的机制和治疗。