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. 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.
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