两个二肽基分子胶束的分子动力学模拟研究:氨基酸顺序的影响。

Kevin F Morris, Eugene J Billiot, Fereshteh H Billiot, Kenny B Lipkowitz, William M Southerland, Yayin Fang
{"title":"两个二肽基分子胶束的分子动力学模拟研究:氨基酸顺序的影响。","authors":"Kevin F Morris,&nbsp;Eugene J Billiot,&nbsp;Fereshteh H Billiot,&nbsp;Kenny B Lipkowitz,&nbsp;William M Southerland,&nbsp;Yayin Fang","doi":"10.4236/ojpc.2013.31004","DOIUrl":null,"url":null,"abstract":"<p><p>Molecular dynamics (MD) simulations were used to compare the structures of the chiral molecular micelles (MM) poly-(sodium undecyl-(L,L)-leucine-valine) (poly(SULV)) and poly-(sodium undecyl-(L,L)-valine-leucine) (poly (SUVL)). Both MM contained polymerized surfactant monomers tenninated by chiral dipeptide headgroups. The study was undertaken to investigate why poly(SULV) is generally a better chiral selector compared to poly(SUVL) in electrokinetic chromatography separations. When comparing poly(SULV) to poly(SUVL), poly(SULV) had the more conformational flexible dipeptide headgroup and hydrogen bond analyses revealed that the poly(SULV) headgroup conformation allowed a larger number of intramolecular hydrogen bonds to form between monomer chains. In addition, a larger number of water molecules surrounded the chiral centers of the poly(SULV) molecular micelle. Poly(SULV) was also found to have a larger solvent accessible surface area (SASA) than poly(SUVL) and fluctuations in the poly(SULV) SASA during the MD simulation allowed dynamic monomer chain motions expected to be important in chiral recognition to be identified. Finally, approximately 50% of the Na<sup>+</sup> counterions were found in the first three solvation shells surrounding both MM, with the remainder located in the bulk. Overall the MD simulations point to both greater headgroup flexibility and solvent and analyte access to the chiral centers of the dipeptide headgroup as factors contributing to the enhanced chiral selectivity observed with poly(SULV).</p>","PeriodicalId":19563,"journal":{"name":"Open journal of physical chemistry","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"2013-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.4236/ojpc.2013.31004","citationCount":"12","resultStr":"{\"title\":\"A Molecular Dynamics Simulation Study of Two Dipeptide Based Molecular Micelles: Effect of Amino Acid Order.\",\"authors\":\"Kevin F Morris,&nbsp;Eugene J Billiot,&nbsp;Fereshteh H Billiot,&nbsp;Kenny B Lipkowitz,&nbsp;William M Southerland,&nbsp;Yayin Fang\",\"doi\":\"10.4236/ojpc.2013.31004\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>Molecular dynamics (MD) simulations were used to compare the structures of the chiral molecular micelles (MM) poly-(sodium undecyl-(L,L)-leucine-valine) (poly(SULV)) and poly-(sodium undecyl-(L,L)-valine-leucine) (poly (SUVL)). Both MM contained polymerized surfactant monomers tenninated by chiral dipeptide headgroups. The study was undertaken to investigate why poly(SULV) is generally a better chiral selector compared to poly(SUVL) in electrokinetic chromatography separations. When comparing poly(SULV) to poly(SUVL), poly(SULV) had the more conformational flexible dipeptide headgroup and hydrogen bond analyses revealed that the poly(SULV) headgroup conformation allowed a larger number of intramolecular hydrogen bonds to form between monomer chains. In addition, a larger number of water molecules surrounded the chiral centers of the poly(SULV) molecular micelle. Poly(SULV) was also found to have a larger solvent accessible surface area (SASA) than poly(SUVL) and fluctuations in the poly(SULV) SASA during the MD simulation allowed dynamic monomer chain motions expected to be important in chiral recognition to be identified. Finally, approximately 50% of the Na<sup>+</sup> counterions were found in the first three solvation shells surrounding both MM, with the remainder located in the bulk. Overall the MD simulations point to both greater headgroup flexibility and solvent and analyte access to the chiral centers of the dipeptide headgroup as factors contributing to the enhanced chiral selectivity observed with poly(SULV).</p>\",\"PeriodicalId\":19563,\"journal\":{\"name\":\"Open journal of physical chemistry\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2013-02-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://sci-hub-pdf.com/10.4236/ojpc.2013.31004\",\"citationCount\":\"12\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Open journal of physical chemistry\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.4236/ojpc.2013.31004\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Open journal of physical chemistry","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.4236/ojpc.2013.31004","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 12

摘要

采用分子动力学(MD)模拟方法比较了聚(癸基钠-(L,L)-亮氨酸-亮氨酸)(聚(SULV))和聚(癸基钠-(L,L)-亮氨酸)(聚(SUVL))的手性分子胶束(MM)的结构。两种MM均含有手性二肽头基缠绕的聚合表面活性剂单体。本研究旨在探讨为什么在电动色谱分离中,聚(SULV)通常比聚(SUVL)具有更好的手性选择。将聚(SULV)与聚(SUVL)进行比较,聚(SULV)具有更灵活的二肽头基,氢键分析表明,聚(SULV)头基构象允许在单体链之间形成更多的分子内氢键。此外,大量的水分子包围了聚(SULV)分子胶束的手性中心。Poly(SULV)也被发现具有比Poly(SUVL)更大的溶剂可达表面积(SASA),并且在MD模拟过程中Poly(SULV) SASA的波动允许动态单体链运动在手性识别中被识别出来。最后,大约50%的Na+反离子位于MM周围的前三个溶剂化壳中,其余的位于体中。总的来说,MD模拟表明,更大的头基灵活性以及溶剂和分析物进入二肽头基手性中心的途径都是poly(SULV)观察到的手性选择性增强的因素。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
查看原文
分享 分享
微信好友 朋友圈 QQ好友 复制链接
本刊更多论文
A Molecular Dynamics Simulation Study of Two Dipeptide Based Molecular Micelles: Effect of Amino Acid Order.

Molecular dynamics (MD) simulations were used to compare the structures of the chiral molecular micelles (MM) poly-(sodium undecyl-(L,L)-leucine-valine) (poly(SULV)) and poly-(sodium undecyl-(L,L)-valine-leucine) (poly (SUVL)). Both MM contained polymerized surfactant monomers tenninated by chiral dipeptide headgroups. The study was undertaken to investigate why poly(SULV) is generally a better chiral selector compared to poly(SUVL) in electrokinetic chromatography separations. When comparing poly(SULV) to poly(SUVL), poly(SULV) had the more conformational flexible dipeptide headgroup and hydrogen bond analyses revealed that the poly(SULV) headgroup conformation allowed a larger number of intramolecular hydrogen bonds to form between monomer chains. In addition, a larger number of water molecules surrounded the chiral centers of the poly(SULV) molecular micelle. Poly(SULV) was also found to have a larger solvent accessible surface area (SASA) than poly(SUVL) and fluctuations in the poly(SULV) SASA during the MD simulation allowed dynamic monomer chain motions expected to be important in chiral recognition to be identified. Finally, approximately 50% of the Na+ counterions were found in the first three solvation shells surrounding both MM, with the remainder located in the bulk. Overall the MD simulations point to both greater headgroup flexibility and solvent and analyte access to the chiral centers of the dipeptide headgroup as factors contributing to the enhanced chiral selectivity observed with poly(SULV).

求助全文
通过发布文献求助,成功后即可免费获取论文全文。 去求助
来源期刊
自引率
0.00%
发文量
0
期刊最新文献
Reprocessable Non-Isocyanate Polyurethane Vitrimers Optical spectroscopic analysis, supercapacitance, photocatalysis of BaTixFe12-(4/3)xO19 hexagonal nanoparticles Reclamation of wastewater polluted with antihypertensive drug residues by the biological+solar-photocatalytic sequential treatment plant Antioxidant activity assay and determination of phenolic and flavonoid content of Libho (Ficus Septica Burm. F) fruits Synthesis of optically pure calix[4]arenes derived from Evans oxazolidinone and/or pyranose
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
现在去查看 取消
×
提示
确定
0
微信
客服QQ
Book学术公众号 扫码关注我们
反馈
×
意见反馈
请填写您的意见或建议
请填写您的手机或邮箱
已复制链接
已复制链接
快去分享给好友吧!
我知道了
×
扫码分享
扫码分享
Book学术官方微信
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术
文献互助 智能选刊 最新文献 互助须知 联系我们:info@booksci.cn
Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。
Copyright © 2023 Book学术 All rights reserved.
ghs 京公网安备 11010802042870号 京ICP备2023020795号-1