摘要：
蛋白质色谱界面行为解析对实现以高吸附容量、高活性收率和高传质速率为特征的高效色谱具有重要意义.利用分子模拟技术在微观过程展示方面的独特优势解析色谱界面过程已经广泛开展.本文综述色谱界面上蛋白质的取向、构象转换以及传质过程的分子模拟研究工作.首先,概述色谱界面上蛋白质取向研究,总结取向的成因和调控因素,探讨通过蛋白质取向调控实现高吸附容量.其次,概述色谱界面上蛋白质构象转换,尤其是变性现象的分子模拟研究,以通过色谱条件优化获得高活性收率.最后,阐述色谱介质表面传质过程研究及现存问题.本文以高吸附容量、高活性收率和高传质速率为目标,总结其对应微观过程的分子模拟解析,服务于色谱表面优化设计以实现高效色谱.%Protein behavior at chromatographic surface is a fundamental significance for the improvement on the adsorption capacity, the recovery yield of native protein, and the mass transfer in protein chromatography.Molecular simulation, a research tool with unique advantages in the examination of microscopic process, has been widely used to explore the molecular insights into adsorption phenomena at chromatographic surface.This article focuses on an overview of the molecular simulation studies on protein behavior at chromatographic interface, including protein orientation, conformational transitions, and protein transport.First of all, the simulation results about protein orientation at chromatographic surface are summarized, with emphasis on the dominant factors controlling this process.The possible improvement on adsorption capacity by the regulation of protein orientation is discussed.Then, simulation studies on the protein conformational transition at chromatographic surface are summarized, especially on the protein unfolding process.The possible enhancement on recovery yield of native protein by manipulating protein structure is discussed.Finally, the simulations about protein transport within adsorbents are presented, and accomplished with the discussion on the challenge to examine the mass transfer in chromatography using molecular simulations.Based on the successful applications reviewed herein, the application of molecular simulation to explore the microscopic process related to adsorption capacity, native yieldand mass transfer at chromatographic surface is concluded.This would be helpful for the rational design of chromatographic surface and thus the development of high-performance protein chromatography.
