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VDM Verlag XO: 扩展ONIOM方法用于大分子体系的精确高效计算

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Description

传统计算方法用于大分子体系模拟存在非常大的局限, 在实限应用中常常不得不在计算精度和计算效率间权衡和取舍最近我们基于容斥原理,提出了扩展的ONIOM方法XO,突破了传统ONIOM方法所固有的局限性XO方法显著地扩充了在计算方案设计上的灵活性,不仅能用于处理具有活性区域复杂体系的性质,也能有效计算体系整体相关的性质为了减少在实践应用中的盲目性,我们同时提出了一系列定性指导方针,用以辅助用户针对具体的研究问题设计特定的计算方案同时,我们还提出利用Force误差测试来定量衡量所构建计算方案在计算精度计算效率和可扩展性上的表现结合XO方法在分子筛多肽链和环糊精等体系中的应用实例,我们细致地讨论了如何构建用于活性位局域结构整体构型振动光谱等性质模拟的计算方案, 特别是如何通过合理的微调计算方案,来达到显著提升计算效率,而无须牺牲计算精度之理想目标

Product Specifications

Format
paperback
Domain
Amazon UK
Release Date
27 August 2015
Listed Since
17 October 2016

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