Electrostatics and boundary condition for QM/MM simulations

被引:0
|
作者
Cui, Qiang [1 ]
机构
[1] Univ Wisconsin, Dept Chem, Madison, WI 53706 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
239-COMP
引用
收藏
页码:32 / 32
页数:1
相关论文
共 50 条
  • [1] Treating electrostatics in QM/MM simulations of chemistry in complex biomolecules
    Cui, Q
    BIOPHYSICAL JOURNAL, 2005, 88 (01) : 511A - 512A
  • [2] On the effect of a variation of the force field, spatial boundary condition and size of the QM region in QM/MM MD simulations
    Meier, Katharina
    Thiel, Walter
    van Gunsteren, Wilfred F.
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 2012, 33 (04) : 363 - 378
  • [3] Quantitative Analysis of QM/MM Boundary Artifacts and Correction in Adaptive QM/MM Simulations
    Watanabe, Hiroshi C.
    Cui, Qiang
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2019, 15 (07) : 3917 - 3928
  • [4] Factors That Determine the Variation of Equilibrium and Kinetic Properties of QM/MM Enzyme Simulations: QM Region, Conformation, and Boundary Condition
    Demapan, Darren
    Kussmann, Joerg
    Ochsenfeld, Christian
    Cui, Qiang
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2022, 18 (04) : 2530 - 2542
  • [5] Evaluating Boundary Dependent Errors in QM/MM Simulations
    Solt, Ivan
    Kulhanek, Petr
    Simon, Istvan
    Winfield, Steven
    Payne, Mike C.
    Csanyi, Gabor
    Fuxreiter, Monika
    JOURNAL OF PHYSICAL CHEMISTRY B, 2009, 113 (17): : 5728 - 5735
  • [6] Applications of QM, QM+MM, and QM/MM direct dynamics simulations
    Hase, WL
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2004, 227 : U273 - U273
  • [7] Electrostatics of DNA nucleotide-carbon nanotube hybrids evaluated from QM:MM simulations
    Amirani, Morteza Chehel
    Tang, Tian
    NANOSCALE, 2015, 7 (46) : 19586 - 19595
  • [8] QM/MM simulations of carbohydrates
    Muslim, Abdul-Mueed
    McNamara, Jonathan P.
    Abdel-Aal, Hoda
    Hillier, Ian H.
    Bryce, Richard A.
    NMR SPECTROSCOPY AND COMPUTER MODELING OF CARBOHYDRATES: RECENT ADVANCES, 2006, 930 : 186 - 202
  • [9] A General Boundary Potential for Hybrid QM/MM Simulations of Solvated Biomolecular Systems
    Benighaus, Tobias
    Thiel, Walter
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2009, 5 (11) : 3114 - 3128
  • [10] Reliable treatment of electrostatics in combined QM/MM simulation of macromolecules
    Schaefer, P
    Riccardi, D
    Cui, Q
    JOURNAL OF CHEMICAL PHYSICS, 2005, 123 (01):