title: In silico Modeling Study on Molecular Interactions in Reversed-Phase Liquid Chromatography.
abstract: Homogeneous model phases were constructed for developing an in silico model study on molecular interactions in reversed-phase liquid chromatography. The different versions of molecular mechanics 2 (MM2) programs demonstrated the weight of hydrogen bonding energy contribution. The correlation coefficient between the energy values calculated using the latest version of MM2 and log k values of phenolic compounds measured using reversed-phase liquid chromatography was 0.95 (n = 48) using alkylbenzenes as calibration standard compounds.
authors: Health Research Foundation, Research Institute for Production Development 4F, Sakyo-ku, Kyoto, Japan thanai@attglobal.net.
authors: Toshihiko
authors: T
authors: Hanai
mesh_terms: D001555:Benzene Derivatives / Q000737:chemistry* / Q000302:isolation & purification; D056148:Chromatography, Reverse-Phase / Q000379:methods*; D003198:Computer Simulation; D006860:Hydrogen Bonding; D008956:Models, Chemical; D008958:Models, Molecular; D010636:Phenols / Q000737:chemistry* / Q000302:isolation & purification; D012984:Software; D013816:Thermodynamics
chemical_list: D001555:Benzene Derivatives; D010636:Phenols