Studies on the Structures and Hydrogen-bonding Interactions in Aqueous Glycine Solutions Using All-atom Molecular Dynamics Simulations and NMR Spectroscopy

被引：0
|
作者：
张荣
陈文荣
曾威
吴文娟
机构：
[1] LabofPhysicalChemistry,CollegeofPharmacy,GuangdongPharmaceuticalUniversity
来源：
结构化学 | 2014年 / 33卷 / 01期
关键词：
D O I：
暂无
中图分类号：
O641.1 [化学键理论];
学科分类号：
摘要：
All-atom molecular dynamics(MD) simulations and chemical shifts were used to study interactions and structures in the glycine-water system.Radial distribution functions and the hydrogen-bond network were applied in MD simulations.Aggregates in the aqueous glycine solution could be classified into different regions by analysis of the hydrogen-bonding network.Temperature-dependent NMR spectra and the viscosity of glycine in aqueous solutions were measured to compare with the results of MD simulations.The variation tendencies of the hydrogen atom chemical shifts and viscosity with concentration of glycine agree with the statistical results of hydrogen bonds in the MD simulations.
引用
收藏
页码：49 / 56
页数：8
相关论文
共 50 条
  • [41] Predicting hydration free energies using all-atom molecular dynamics simulations and multiple starting conformations
    Klimovich, Pavel V.
    Mobley, David L.
    JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2010, 24 (04) : 307 - 316
  • [42] Machine learning enabled quantification of the hydrogen bonds inside the polyelectrolyte brush layer probed using all-atom molecular dynamics simulations
    Pial, Turash Haque
    Das, Siddhartha
    SOFT MATTER, 2022, 18 (47) : 8945 - 8951
  • [43] All-atom molecular dynamics simulations of spin labelled double and single-strand DNA for EPR studies
    Prior, C.
    Danilane, L.
    Oganesyan, V. S.
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2018, 20 (19) : 13461 - 13472
  • [44] Recent progress in determining RNA 3D structure and dynamics using all-atom molecular dynamics simulations
    Chen, Alan A.
    JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2015, 33 : 57 - 57
  • [45] Impact of Sacrificial Hydrogen Bonds on the Structure and Properties of Rubber Materials: Insights from All-Atom Molecular Dynamics Simulations
    Chen, Qionghai
    Huang, Wanhui
    Zhang, Liqun
    Chen, Yulong
    Liu, Jun
    LANGMUIR, 2024, 40 (22) : 11470 - 11480
  • [46] All-atom molecular dynamic simulations and NMR spectra study on intermolecular interactions of N,N-dimethylacetamide-water system
    Rong Zhang
    Tan, Zai-you
    Luo, San-lai
    CHINESE JOURNAL OF CHEMICAL PHYSICS, 2008, 21 (03) : 221 - 226
  • [47] Structures of single, double and triple layers of lipids adsorbed on graphene: Insights from all-atom molecular dynamics simulations
    Rivel, Timothee
    Yesylevskyy, Semen O.
    Ramseyer, Christophe
    CARBON, 2017, 118 : 358 - 369
  • [48] RadonPy: automated physical property calculation using all-atom classical molecular dynamics simulations for polymer informatics
    Yoshihiro Hayashi
    Junichiro Shiomi
    Junko Morikawa
    Ryo Yoshida
    npj Computational Materials, 8
  • [49] Conformations and interactions of ACE inhibitor tripeptide in aqueous and DMSO solution by all-atom MD simulations and 2D-NMR spectra
    Huang, Guodong
    Zhang, Rong
    Zeng, Wei
    Chen, Lin
    Wu, Wenjuan
    JOURNAL OF MOLECULAR LIQUIDS, 2015, 206 : 75 - 81
  • [50] Study of the behavior of triacylglycerols in membrane bilayers and the formation of lipid droplets using all-atom molecular dynamics simulations
    Gee, Stephen E.
    Im, Wonpil
    BIOPHYSICAL JOURNAL, 2022, 121 (03) : 69 - 69
12345