scholarly journals From in silica to in silico: retention thermodynamics at solid–liquid interfaces

2018 ◽  
Vol 20 (27) ◽  
pp. 18610-18622 ◽  
Author(s):  
Krystel El Hage ◽  
Raymond J. Bemish ◽  
Markus Meuwly
Keyword(s):  
Liquid Chromatography ◽  
In Silico ◽  
Molecular Level ◽  
Reversed Phase ◽  
Liquid Interfaces ◽  
Reversed Phase Liquid Chromatography ◽  
Solvated Molecules ◽  
Phase Liquid ◽  
Solid Liquid Interface ◽  
Solid Liquid

The dynamics of solvated molecules at the solid/liquid interface is essential for a molecular-level understanding for the solution thermodynamics in reversed phase liquid chromatography (RPLC).

Quantitative Explanation of Retention Mechanisms in Reversed-phase Mode Liquid Chromatography, and Utilization of Typical Reversed-phase Liquid Chromatography for Drug Discovery

2019 ◽  
Vol 6 (1) ◽  
pp. 52-64 ◽  
Author(s):  
Toshihiko Hanai
Keyword(s):  
Liquid Chromatography ◽  
Drug Discovery ◽  
In Silico ◽  
Reversed Phase ◽  
Chromatographic Behavior ◽  
Log P ◽  
Reversed Phase Liquid Chromatography ◽  
Retention Mechanisms ◽  
Phase Liquid ◽  
Quantitative Explanation

The retention mechanism in reversed-phase liquid chromatography was quantitatively described using log P (octanol-water partition coefficient). The hydrophobic (lipophilic) interaction liquid chromatography was then used to measure the hydrophobicity of a variety of compounds. Furthermore, the technique has been used as an analytical method to determine molecular properties during the drug discovery process. However, log P values cannot be applied to other chromatographic techniques. Therefore, the direct calculation of molecular interactions was proposed to describe the general retention mechanisms in chromatography. The retention mechanisms in reversed-phase liquid chromatography were quantitatively described in silico by using simple model compounds and phases. The competitive interactions between a bonded-phase and a solvent phase clearly demonstrated the retention mechanisms in reversed-phase liquid chromatography. Chromatographic behavior of acidic drugs on a pentyl-, an octyl-, and a hexenyl-phase was quantitatively described in the in silico analysis. Their retention was based on their hydrophobicity, and hydrogen bonding and electrostatic interaction were selectivity of the hexenyl-phase. This review focuses on the quantitative explanation of the retention mechanisms in reversed-phase liquid chromatography and the practical applications in drug discovery.

Study on Retention Equation for Protein in Reversed Phase Liquid Chromatography

2013 ◽  
Vol 41 (2) ◽  
pp. 181
Author(s):  
Ling DING ◽  
Jun DONG ◽  
Yuan-Sheng XIAO ◽  
Xiu-Li ZHANG ◽  
Xing-Ya XUE ◽  
...  
Keyword(s):  
Liquid Chromatography ◽  
Reversed Phase ◽  
Reversed Phase Liquid Chromatography ◽  
Retention Equation ◽  
Phase Liquid
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