NAMD's enhanced sampling techniques applied to QM/MM simulations

被引:0
|
作者
Melo, Marcelo Cardoso dos Reis [1 ,2 ]
Bernardi, Rafael [2 ]
Luthey-Schulten, Zaida [2 ,3 ]
机构
[1] UIUC, Biophys, Urbana, IL USA
[2] Univ Illinois, Ctr Macromol Modeling & Bioinformat, Urbana, IL USA
[3] Univ Illinois, Dept Chem, Urbana, IL 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
258
引用
收藏
页数:1
相关论文
共 50 条
  • [41] PHYS 391-Reliable descriptions of phosphate hydrolysis reactions using QM/MM simulations with proper sampling
    Yang, Yang
    Cui, Qiang
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2007, 234
  • [42] Ranking of zinc binders for histone deacetylases with ab initio QM/MM molecular dynamics simulations and umbrella sampling
    Gong, Wenjing
    Wu, Ruibo
    Zhang, Yingkai
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, 243
  • [43] Relative Free Energies for Hydration of Monovalent Ions from QM and QM/MM Simulations
    Lev, Bogdan
    Roux, Benoit
    Noskov, Sergei Yu
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2013, 9 (09) : 4165 - 4175
  • [44] Protein network centralities as descriptor for QM region construction in QM/MM simulations of enzymes
    Brandt, Felix
    Jacob, Christoph R.
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2023, 25 (30) : 20183 - 20188
  • [45] pKa calculations in solution and proteins with QM/MM free energy perturbation simulations:: A quantitative test of QM/MM protocols
    Riccardi, D
    Schaefer, P
    Cui, Q
    JOURNAL OF PHYSICAL CHEMISTRY B, 2005, 109 (37): : 17715 - 17733
  • [46] QM/MM techniques for examining enzyme mechanism.
    Brooks, BR
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2000, 220 : U180 - U180
  • [47] Techniques in QM/MM modeling of macromolecular systems.
    Brooks, BR
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1997, 214 : 72 - COMP
  • [48] PHYS 201-Beyond force fields: Sampling and folding with QM and QM/MM hamiltonians
    Piccirilli, Joseph A.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2007, 233
  • [49] Biomolecular QM/MM Simulations: What Are Some of the "Burning Issues"?
    Cui, Qiang
    Pal, Tanmoy
    Xie, Luke
    JOURNAL OF PHYSICAL CHEMISTRY B, 2021, 125 (03): : 689 - 702
  • [50] QM/MM MD simulations of La(III)-phosphopeptide complexes
    Messner, Christoph B.
    Bonn, Guenther K.
    Hofer, Thomas S.
    MOLECULAR BIOSYSTEMS, 2015, 11 (01) : 232 - 238