Reaction path potential for simulation of chemical reactions in enzymes derived from ab initio QM/MM calculations

被引:0
|
作者
Yang, WT [1 ]
Lu, ZY [1 ]
Wang, ML [1 ]
机构
[1] Duke Univ, Dept Chem, Durham, NC 27708 USA
关键词
D O I
暂无
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
310-PHYS
引用
收藏
页码:U247 / U247
页数:1
相关论文
共 50 条
  • [31] Hydrogen bonding in liquid water: An ab initio QM/MM MD simulation study
    Xenides, D
    Randolf, BR
    Rode, BM
    [J]. JOURNAL OF MOLECULAR LIQUIDS, 2006, 123 (2-3) : 61 - 67
  • [32] Gold(I) in liquid ammonia: Ab initio QM/MM molecular dynamics simulation
    Armunanto, R
    Schwenk, CF
    Rode, BM
    [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2004, 126 (32) : 9934 - 9935
  • [33] Comparison of DFT and ab initio QM/MM methods for modelling reaction in chorismate synthase
    Lawan, Narin
    Ranaghan, Kara E.
    Manby, Frederick R.
    Mulholland, Adrian J.
    [J]. CHEMICAL PHYSICS LETTERS, 2014, 608 : 380 - 385
  • [34] Hybrid ab initio QM/MM simulation of N-methylacetamide in aqueous solution
    Gao, JL
    Freindorf, M
    [J]. JOURNAL OF PHYSICAL CHEMISTRY A, 1997, 101 (17): : 3182 - 3188
  • [35] Ab initio QM/MM simulation with proper sampling: "First principle" calculations of the free energy of the autodissociation of water in aqueous solution
    Trajbl, M
    Hong, GY
    Warshel, A
    [J]. JOURNAL OF PHYSICAL CHEMISTRY B, 2002, 106 (51): : 13333 - 13343
  • [36] Reaction Mechanism of Monoamine Oxidase from QM/MM Calculations
    Abad, Enrique
    Zenn, Roland K.
    Kaestner, Johannes
    [J]. JOURNAL OF PHYSICAL CHEMISTRY B, 2013, 117 (46): : 14238 - 14246
  • [37] Born-Oppenheimer Ab Initio QM/MM Molecular Dynamics Simulations of Enzyme Reactions
    Zhou, Y.
    Wang, S.
    Li, Y.
    Zhang, Y.
    [J]. COMPUTATIONAL APPROACHES FOR STUDYING ENZYME MECHANISM, PT A, 2016, 577 : 105 - 118
  • [38] Studying enzyme reactions with a pseudo-bond ab initio QM/MM approach.
    Zhang, YK
    Yang, WT
    [J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1999, 218 : U528 - U528
  • [39] Representation of the QM Subsystem for Long-Range Electrostatic Interaction in Non-Periodic Ab Initio QM/MM Calculations
    Pan, Xiaoliang
    Rosta, Edina
    Shao, Yihan
    [J]. MOLECULES, 2018, 23 (10):
  • [40] Ab initio, tight-binding and QM/MM calculations of the rhodopsin chromophore in its binding pocket
    Sugihara, M
    Buss, V
    Entel, P
    Hafner, J
    Bondar, A
    Elstner, M
    Frauenheim, T
    [J]. PHASE TRANSITIONS, 2004, 77 (1-2) : 31 - 45