Relative free energies from nonequilibrium simulations: algorithms for determination of binding affinities, conformational states and phase transitions

非平衡模拟的相对自由能：确定结合亲和力、构象状态和相变的算法

• 批准号: DP0877908
• 负责人: Prof Debra Bernhardt
• 金额: $ 24.97万
• 依托单位: Griffith University
• 依托单位国家: 澳大利亚
• 项目类别: Discovery Projects
• 财政年份: 2008
• 资助国家: 澳大利亚
• 起止时间: 2008-11-01 至 2012-12-31
• 项目状态: 已结题
• 来源: https://dataportal.arc.gov.au/RGS/Web/Grants/DP0877908
• 关键词: Relative; free; energies; nonequilibrium; simulations

Leading edge research will enable state of the art techniques in statistical mechanics to be applied to practical problems. All processes in biological, chemical and physical systems are governed by their free energy landscape, often only accessible computationally. This project will lead to an advanced tool for free energy calculation. Advancement of emerging technologies in nanoscience, porous materials, membrane transport and drug design will benefit from this capability. The project therefore addresses the Priority Goal 'Breakthrough science'. A PhD student and an Early Career Research will be trained in research, gaining a range of valuable skills in theory and simulation.

前沿研究将使统计力学的最新技术应用于实际问题。生物、化学和物理系统中的所有过程都受其自由能格局的支配，通常只有通过计算才能到达。该项目将带来一种先进的自由能计算工具。纳米科学、多孔材料、膜传输和药物设计等新兴技术的进步将受益于这一能力。因此，该项目针对的是“突破科学”的优先目标。博士生和早期职业研究将接受研究方面的培训，获得一系列有价值的理论和模拟技能。