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真实溶剂似导体屏蔽模型(COSMO-RS,Conductor-likescreening model for real solvents)是Klamt等在连续介质溶剂化模式COSMO的基础上,结合统计力学方法发展起来的定量计算溶剂化现象的新方法。本文简单介绍了COSMO-RS的基本原理、概念,以及应用该模式的基本步骤。综述了COSMO-RS应用于离子性化合物、聚合物溶液体系、高温高压体系以及预测复杂生物体系的分配系数和药物设计的进展。评述了简化分子表面屏蔽电荷分布计算的COSMOfrag和GC-COSMO(group contribution COSMO)方法,对不同版本的COSMO-RS之间以及其与基团贡献方法的对比研究也作了详细的讨论,并指出了COSMO-RS的不足之处和进一步发展该模式的建议。
The COSMO-RS (Conductor-likescreening model for real solvents) is a new method developed by Klamt et al. For the quantitative calculation of solvation phenomena based on the continuum solvation mode COSMO combined with statistical mechanics. This article briefly introduces the basic principles and concepts of COSMO-RS as well as the basic steps for applying this model. The development of COSMO-RS for ionic compounds, polymer solution systems, high temperature and high pressure systems and for predicting the partition coefficient and drug design of complex biological systems are reviewed. The methods of COSMOfrag and GC-COSMO (group contribution COSMO), which simplify the calculation of the molecular charge distribution on the surface of molecules, were reviewed. The comparative studies on different versions of COSMO-RS and their contribution to groups were also discussed in detail. Deficiencies of COSMO-RS and suggestions for further development of this model.