Understanding metalloenzyme catalysis with QM/MM free energy simulations

被引:0
|
作者
Cui, Qiang [1 ]
机构
[1] UW Madison, Dept Chem, Madison, WI 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
129
引用
收藏
页数:1
相关论文
共 50 条
  • [31] Adaptive QM/MM simulations: Energy conservation or force interpolation?
    Bulo, Rosa E.
    Ensing, Bernd
    Sikkema, Jetze
    Visscher, Lucas
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2010, 239
  • [32] Progress in Ab Initio QM/MM Free-Energy Simulations of Electrostatic Energies in Proteins: Accelerated QM/MM Studies of pKa, Redox Reactions and Solvation Free Energies
    Kamerlin, Shina C. L.
    Haranczyk, Maciej
    Warshel, Arieh
    JOURNAL OF PHYSICAL CHEMISTRY B, 2009, 113 (05): : 1253 - 1272
  • [33] pKa calculations with QM/MM free energy perturbations
    Li, GH
    Cui, Q
    JOURNAL OF PHYSICAL CHEMISTRY B, 2003, 107 (51): : 14521 - 14528
  • [34] Multiscale Free Energy Simulations: An Efficient Method for Connecting Classical MD Simulations to QM or QM/MM Free Energies Using Non-Boltzmann Bennett Reweighting Schemes
    Koenig, Gerhard
    Hudson, Phillip S.
    Boresch, Stefan
    Woodcock, H. Lee
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2014, 10 (04) : 1406 - 1419
  • [35] QM/MM study of the enzymatic catalysis
    Fan, Fangfang
    Fu, Yuzhuang
    Cao, Zexing
    CHINESE SCIENCE BULLETIN-CHINESE, 2021, 66 (10): : 1131 - 1143
  • [36] Practically Efficient QM/MM Alchemical Free Energy Simulations: The Orthogonal Space Random Walk Strategy
    Min, Donghong
    Zheng, Lianqing
    Harris, William
    Chen, Mengen
    Lv, Chao
    Yang, Wei
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2010, 6 (08) : 2253 - 2266
  • [37] Convergence of QM/MM free-energy perturbations based on molecular-mechanics or semiempirical simulations
    Heimdal, Jimmy
    Ryde, Ulf
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2012, 14 (36) : 12592 - 12604
  • [38] The Good, the Bad, and the Ugly: "HiPen", a New Dataset for Validating (S)QM/MM Free Energy Simulations
    Kearns, Fiona L.
    Warrensford, Luke
    Boresch, Stefan
    Woodcock, H. Lee
    MOLECULES, 2019, 24 (04):
  • [39] The Good, the Bad, and the Ugly: Hipen," a new dataset for validating (S)QM/MM free energy simulations
    Warrensford, Luke
    Kearns, Fiona
    Woodcock, Henry
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2019, 257
  • [40] Facilitating ab initio QM/MM free energy simulations by Gaussian process regression with derivative observations
    Snyder, Ryan
    Kim, Bryant
    Pan, Xiaoliang
    Shao, Yihan
    Pu, Jingzhi
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2022, 24 (41) : 25134 - 25143