代谢计算在分子构象研究中的应用
首发时间:2015-12-01
摘要:论文对代谢计算的特点进行了分析。通过类比代谢合成规则和分子构象原理之间的联系,研究了将代谢计算用于分析分子构象的几个可能领域。阐述了如何利用代谢计算来分析分子能量,分子结构,进行分子柔性设计,分形计算,分子图谱研究。讨论了将代谢计算应用于疾病属性建模的问题。以药物分子为例,阐述了如何基于代谢计算来表征耐药性,设计药物传递系统,以及对药物载体形貌和给药部位进行编码的问题。针对目前生物大数据研究中遇到一些问题,探讨了基于代谢中间物、代谢标志物、代谢合成、代谢平衡方程等一系列参数来表征和研究这些问题的可能。
关键词: 控制理论与控制工程 代谢计算 分子构象 分子设计 代谢参数
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Application of Metabolic Computing in Molecular Conformation
Abstract:We analyze the feature of metabolic computing. By discussing the relationship between metabolic synthesis rules and molecular conformation theory, we research some possible fields about analyzing molecular conformation based on metabolic computing. We propose some methods about analyzing molecular energy, molecular structure and molecular map. We also discuss the problem of flexible designing and fractal calculating for molecular. The application of metabolic computing in modeling disease attribute is also investigated. As drug molecular for example, based on metabolic computing, some technologies such as characterization of drug tolerance, design of drug delivery system and coding of drug carrier morphology is proposed later. As far as problems about researching big data in biology system is concerned, we explore the possibility of some methods and parameters such as metabolic intermediates, metabolic markers, metabolic synthesis and metabolic balance equation to work out these above problems.
Keywords: Control Science and Control Engineering Metabolic Computing Molecular Conformation Molecular Design Metabolic Parameter
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