Modeling Ethers with Molecular Dynamics: Updated CHARMM Force Field Parameters for Ethers in Model Compounds and Lipid Membranes

被引:0
|
作者
Leonard, Alison M. [1 ]
机构
[1] UMCP, Crofton, MD USA
关键词
D O I
10.1016/j.bpj.2016.11.485
中图分类号
Q6 [生物物理学];
学科分类号
071011 ;
摘要
418-Pos
引用
收藏
页码:81A / 82A
页数:2
相关论文
共 50 条
  • [21] CHARMM Drude polarizable force field parameter development for model compounds representative of biological systems
    Vorobyov, IV
    Anisimov, VM
    MacKerell, AD
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2005, 230 : U1352 - U1353
  • [22] The ELBA Force Field for Coarse-Grain Modeling of Lipid Membranes
    Orsi, Mario
    Essex, Jonathan W.
    PLOS ONE, 2011, 6 (12):
  • [23] Force field comparison for molecular dynamics simulations of liquid membranes
    Kashurin, Oleg V.
    Kondratyuk, Nikolay D.
    Lankin, Alexander V.
    Norman, Genri E.
    Journal of Molecular Liquids, 2024, 416
  • [24] FORCE-FIELD AND MOLECULAR-DYNAMICS CALCULATIONS ON COBALAMIN MODEL COMPOUNDS AND METHYLCOBALAMIN
    SCHEURING, E
    CHANCE, MR
    FASEB JOURNAL, 1992, 6 (01): : A208 - A208
  • [25] Alcohols, ethers, carbohydrates, and related compounds. I. The MM4 force field for simple compounds
    Allinger, NL
    Chen, KH
    Lii, JH
    Durkin, KA
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 2003, 24 (12) : 1447 - 1472
  • [26] Systematic Derivation and Testing of AMBER Force Field Parameters for Fatty Ethers from Quantum Mechanical Calculations
    Velinova, M.
    Tsoneva, Y.
    Shushkov, Ph.
    Ivanova, A.
    Tadjer, A.
    ADVANCES IN THE THEORY OF QUANTUM SYSTEMS IN CHEMISTRY AND PHYSICS, 2012, 22 : 461 - 480
  • [27] Molecular dynamics simulations of lipid membranes with lateral force: Rupture and dynamic properties
    Xie, Jun Yu
    Ding, Guang Hong
    Karttunen, Mikko
    BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES, 2014, 1838 (03): : 994 - 1002
  • [28] Molecular Dynamics Simulations of Phosphatidylcholine Membranes: A Comparative Force Field Study
    Piggot, Thomas J.
    Pineiro, Angel
    Khalid, Syma
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2012, 8 (11) : 4593 - 4609
  • [29] VIBRATIONAL ANALYSIS OF 10 SIMPLE ALIPHATIC ETHERS - SPECTRA ASSIGNMENTS VALENCE FORCE FIELD AND MOLECULAR CONFORMATIONS
    SNYDER, RG
    ZERBI, G
    SPECTROCHIMICA ACTA PART A-MOLECULAR SPECTROSCOPY, 1967, A 23 (02): : 391 - &
  • [30] An extended molecular mechanics (MM3(96)) force field for benzocrown ethers, calixarenes, and spherands
    Hay, BP
    Yang, LR
    Zhang, DL
    Rustad, JR
    Wasserman, E
    THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, 1997, 417 (1-2): : 19 - 34