Retention prediction of peptide diastereomers in reversed-phase liquid chromatography assisted by molecular dynamics simulation

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Title:	Retention prediction of peptide diastereomers in reversed-phase liquid chromatography assisted by molecular dynamics simulation
Authors:	陳文逸;Tsai, C. Wei;Chen, W. Yih;Ruaan, R. Chyu
Contributors:	工學院化學工程與材料工程學系
Keywords:	adsorption;antimicrobial peptides;Chemistry;Chromatography, Liquid;diastereomers;energy;enthalpy;entropy;Exact sciences and technology;General and physical chemistry;hydrophobic bonding;Models, Molecular;molecular dynamics;Molecular Dynamics Simulation;Oligopeptides - chemistry;prediction;reversed-phase liquid chromatography;solvents;Stereoisomerism;Surface physical chemistry;Thermodynamics;van der Waals forces
Date:	2012-09-25
Issue Date:	2026-04-21 13:59:27 (UTC+8)
Publisher:	American Chemical Society;Washington, DC: American Chemical Society
Abstract:	摘要： In this study, we explored the relationship between the retention factors and structural flexibilities of peptide diastereomers in reversed-phase chromatography (RPC) based on thermodynamic interpretations. The RPC retention order of antimicrobial peptides, IL-K7F89 (H-ILPWKWKFFPWRR-NH2), and its four diastereomers were well correlated with the order of their conformation energies in elution solvent. In particular, when the composition of the sample loading solvent was altered, the retention order changed accordingly. The thermodynamic analysis revealed that the peptide adsorption was driven by adsorption enthalpy, but the retention order was dominated by adsorption entropy. To further understand the relationships between the retention factor and conformation energy, the intramolecular van der Waals energy of peptides and the ordered water molecules associated with peptides were analyzed by all-atom molecular dynamics (MD) simulation. The results showed that the flexible peptide with larger conformation energy had weaker intramolecular hydrophobic interaction and associated with more ordered water molecules. For this peptide diastereomer set, the elution difference is derived by the difference in adsorption entropy gain from repelling the ordered water molecules around the peptide. Consequently, we suggested that the separation of peptide diastereomers could be achieved by RPC, and the elution order could be predicted by their structural flexibilities. 其他題名： Langmuir 出版者： Washington, DC: American Chemical Society 出版日期： 2012-09-25 出處： Langmuir, 2012-09, Vol.28 (38), p.13601-13608 資源來源： American Chemical Society Journals 版權： Copyright © 2012 American Chemical Society 版權： 2015 INIST-CNRS 識別號： ISSN: 0743-7463 識別號： ISSN: 1520-5827 識別號： EISSN: 1520-5827 識別號： DOI: 10.1021/la302312m 識別號： PMID: 22946847 識別號： CODEN: LANGD5
Appears in Collections:	[Department of Chemical and Materials Engineering] journal & Dissertation

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