Open journal of physical chemistry最新文献_第4页

Different Approaches for the Synthesis of Zinc Oxide Nanoparticles 氧化锌纳米颗粒合成的不同方法

Open journal of physical chemistry Pub Date : 2018-12-31 DOI: 10.30538/psrp-ojc2018.0003

Zaheer Ahmad, Farman UllahKha, S. Mahmood, T. Mahmood, A. Shamim

引用次数: 9

Exploiting databases and computer softwares in drug formulation: Mining the treasures 药物配方中数据库和计算机软件的开发:宝藏的挖掘

Open journal of physical chemistry Pub Date : 2018-12-31 DOI: 10.17352/ojc.000009

Hathout Rm, Metwally Aa

引用次数: 0

Calculating Degree Based Topological Indices of Line Graph of HAC5C6C7[p,q] Nanotube via M-Polynomial 基于m -多项式的HAC5C6C7纳米管线形图拓扑指数计算[p,q]

Open journal of physical chemistry Pub Date : 2018-12-31 DOI: 10.30538/PSRP-OJC2018.0006

A. Rehman, W. Khalid

引用次数: 0

Some Algebraic Polynomials and Topological Indices of Möbius Ladder Möbius阶梯的一些代数多项式和拓扑指标

Open journal of physical chemistry Pub Date : 2018-12-31 DOI: 10.30538/PSRP-OJC2018.0005

M. A. Tahir, Saba Noreen

引用次数: 1

A Molecular Dynamics Simulation Study of Two Dipeptide Based Molecular Micelles: Effect of Amino Acid Order. 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。

Open journal of physical chemistry Pub Date : 2013-02-01 DOI: 10.4236/ojpc.2013.31004

Kevin F Morris, Eugene J Billiot, Fereshteh H Billiot, Kenny B Lipkowitz, William M Southerland, Yayin Fang

{"title":"A Molecular Dynamics Simulation Study of Two Dipeptide Based Molecular Micelles: Effect of Amino Acid Order.","authors":"Kevin F Morris, Eugene J Billiot, Fereshteh H Billiot, Kenny B Lipkowitz, William M Southerland, Yayin Fang","doi":"10.4236/ojpc.2013.31004","DOIUrl":"https://doi.org/10.4236/ojpc.2013.31004","url":null,"abstract":"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).","PeriodicalId":19563,"journal":{"name":"Open journal of physical chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2013-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.4236/ojpc.2013.31004","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"31661902","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 12

Investigation of Chiral Molecular Micelles by NMR Spectroscopy and Molecular Dynamics Simulation. 手性分子胶束的核磁共振光谱和分子动力学模拟研究。

Open journal of physical chemistry Pub Date : 2012-11-01 DOI: 10.4236/ojpc.2012.24032

Kevin F Morris, Eugene J Billiot, Fereshteh H Billiot, Kenny B Lipkowitz, William M Southerland, Yayin Fang

{"title":"Investigation of Chiral Molecular Micelles by NMR Spectroscopy and Molecular Dynamics Simulation.","authors":"Kevin F Morris, Eugene J Billiot, Fereshteh H Billiot, Kenny B Lipkowitz, William M Southerland, Yayin Fang","doi":"10.4236/ojpc.2012.24032","DOIUrl":"https://doi.org/10.4236/ojpc.2012.24032","url":null,"abstract":"NMR spectroscopy and molecular dynamics (MD) simulation analyses of the chiral molecular micelles poly-(sodium undecyl-(L,L)-leucine-valine) (poly-SULV) and poly-(sodium undecyl-(L,L)- valine-leucine) (poly-(SUVL)) are reported. Both molecular micelles are used as chiral selectors in electrokinetic chromatography and each consists of covalently linked surfactant chains with chiral dipeptide headgroups. To provide experimental support for the structures from MD simulations, NOESY spectra were used to identify protons in close spatial proximity. Results from the NOESY analyses were then compared to radial distribution functions from MD simulations. In addition, the hydrodynamic radii of both molecular micelles were calculated from NMR-derived diffusion coefficients. Corresponding radii from the MD simulations were found to be in agreement with these experimental results. NMR diffusion experiments were also used to measure association constants for polar and non-polar binaphthyl analytes binding to both molecular micelles. Poly(SUVL) was found to bind the non-polar analyte enantiomers more strongly, while the more polar analyte enantiomers interacted more strongly with poly(SULV). MD simulations in tum showed that poly(SUL V) had a more open structure that gave greater access for water molecules to the dipeptide headgroup region.","PeriodicalId":19563,"journal":{"name":"Open journal of physical chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2012-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3754904/pdf/nihms-420553.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"31695442","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 15