QM/MM MD simulations of zinc finger proteins and their reactivity with reducible sulfur and selenium compounds

被引：0
|
作者：
Dreab, Ana [1 ]
Lutz, Patricia [2 ]
Bayse, Craig [1 ]
机构：
[1] Old Dominion Univ, Chem & Biochem, Norfolk, VA USA
[2] Regent Univ, Norfolk, VA USA
来源：
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 2019年 / 257卷
关键词：
D O I：
暂无
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
195
引用
收藏
页数：1
相关论文
共 50 条
  • [41] QM/MM MD simulations reveal an asynchronous PCET mechanism for nitrite reduction by copper nitrite reductase
    Cheng, Ronny
    Wu, Chun
    Cao, Zexing
    Wang, Binju
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2020, 22 (36) : 20922 - 20928
  • [42] Degradation of pesticides diazinon and diazoxon by phosphotriesterase: insight into divergent mechanisms from QM/MM and MD simulations
    Fu, Yuzhuang
    Zhang, Yuwei
    Fan, Fangfang
    Wang, Binju
    Cao, Zexing
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2022, 24 (02) : 687 - 696
  • [43] Isoprene Reactivity on Water Surfaces from ab initio QM/MM Molecular Dynamics Simulations
    Martins-Costa, Marilia T. C.
    Ruiz-Lopez, Manuel F.
    CHEMPHYSCHEM, 2020, 21 (20) : 2263 - 2271
  • [44] QM/MM-MD Simulations of Conjugated Polyelectrolytes: A Study of Luminescent Conjugated Oligothiophenes for Use as Biophysical Probes
    Sjoqvist, Jonas
    Linares, Mathieu
    Mikkelsen, Kurt V.
    Norman, Patrick
    JOURNAL OF PHYSICAL CHEMISTRY A, 2014, 118 (19): : 3419 - 3428
  • [45] Insights into the catalytic mechanism of GH97 enzyme from the MD and QM/MM-MFEP simulations
    Cui, Ganglong
    Yang, Weitao
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2010, 240
  • [46] Relative Ligand-Binding Free Energies Calculated from Multiple Short QM/MM MD Simulations
    Steinmann, Casper
    Olsson, Martin A.
    Ryde, Ulf
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2018, 14 (06) : 3228 - 3237
  • [47] Is inhibition process better described with MD(QM/MM) simulations? The case of urokinase type plasminogen activator inhibitors
    Barbault, Florent
    Maurel, Francois
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 2012, 33 (06) : 607 - 616
  • [48] Hydration of chloride anions in the NanC Porin from Escherichia coli: A comparative study by QM/MM and MD simulations
    Calandrini, V.
    Dreyer, J.
    Ippoliti, E.
    Carloni, P.
    JOURNAL OF CHEMICAL PHYSICS, 2014, 141 (22):
  • [49] Unveiling the State Transition Mechanisms of Ras Proteins through Enhanced Sampling and QM/MM Simulations
    Hu, Fangchen
    Wang, Yiqiu
    Zeng, Juan
    Deng, Xianming
    Xia, Fei
    Xu, Xin
    JOURNAL OF PHYSICAL CHEMISTRY B, 2024, 128 (06): : 1418 - 1427
  • [50] Chemical Reactivity and Spectroscopy Explored From QM/MM Molecular Dynamics Simulations Using the LIO Code
    Marcolongo, Juan P.
    Zeida, Ari
    Semelak, Jonathan A.
    Foglia, Nicolas O.
    Morzan, Uriel N.
    Estrin, Dario A.
    Gonzalez Lebrero, Mariano C.
    Scherlis, Damian A.
    FRONTIERS IN CHEMISTRY, 2018, 6
12345