Журнал хроматографии и методов разделения
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Introduction of In Silico Chromatography

Toshihiko Hanai

Molecular interaction (MI) is fundamental phenomena in nature. Chromatography is a tool to quantitatively measure the degree of molecular interactions. The qualitative explanation has been performed using solubility factors [1]. The quantitative explanation is achieved using computational chemical calculation (In silico). The molecular interaction forces are combination of solubility factors, and can be obtained as van der Waals, hydrogen bonding and electrostatic energy values after molecular mechanics (MM2) calculations. Simple study can be done using small molecules. The model analyses should help to quantitatively understand the chromatographic retention mechanisms. When one small molecule is replaced to a macro molecule, (chromatography model phase), we can quantitatively analyze chromatography retention time with the retention times of standard compounds. Furthermore, when the macro molecule is a protein, we can study affinity level of proteins. In addition, the apc calculated using MOPAC program indicates the enzyme reactivity. Prediction of boiling point, dissociation constant, and albumin-drug binding affinity were demonstrated as practical applications of in silico chromatography [2].