Sense and nonsense when performing and interpreting molecular dynamics simulations of biomolecular systems

被引:0
|
作者
Van Gunsteren, Wilfred [1 ]
机构
[1] ETH, Zurich, Switzerland
关键词
D O I
暂无
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
28
引用
收藏
页数:2
相关论文
共 50 条
  • [31] Enhanced sampling method in molecular simulations using genetic algorithm for biomolecular systems
    Sakae, Yoshitake
    Straub, John E.
    Okamoto, Yuko
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 2019, 40 (02) : 475 - 481
  • [32] Stability of molecular dynamics simulations of classical systems
    Toxvaerd, Soren
    JOURNAL OF CHEMICAL PHYSICS, 2012, 137 (21):
  • [33] Parametrization and Molecular Dynamics Simulations of Nitrogen Oxyanions and Oxyacids for Applications in Atmospheric and Biomolecular Sciences
    Cordeiro, Rodrigo M.
    Yusupov, Maksudbek
    Razzokov, Jamoliddin
    Bogaerts, Annemie
    JOURNAL OF PHYSICAL CHEMISTRY B, 2020, 124 (06): : 1082 - 1089
  • [34] Predicting and Interpreting the Structure of Type IV Pilus of Electricigens by Molecular Dynamics Simulations
    Shu, Chuanjun
    Xiao, Ke
    Cao, Changchang
    Ding, Dewu
    Sun, Xiao
    MOLECULES, 2017, 22 (08)
  • [35] Long time molecular dynamics for enhanced conformational sampling in biomolecular systems
    Minary, P
    Tuckerman, ME
    Martyna, GJ
    PHYSICAL REVIEW LETTERS, 2004, 93 (15) : 150201 - 1
  • [36] Parallel version of a Quantum Classical Molecular Dynamics code for complex molecular and biomolecular systems
    Bala, P
    Clark, T
    Grochowski, P
    Lesyng, B
    McCammon, JA
    RECENT ADVANCES IN PARALLEL VIRTUAL MACHINE AND MESSAGE PASSING INTERFACE, 1997, 1332 : 409 - 416
  • [37] Ab initio molecular dynamics simulations as a tool for interpreting vibrational spectra in aqueous fluids
    Doltsinis, NL
    Burchard, M
    Maresch, WV
    LITHOS, 2004, 73 (1-2) : S28 - S28
  • [38] Editorial: Advanced Sampling and Modeling in Molecular Simulations for Slow and Large-Scale Biomolecular Dynamics
    Chu, Xiakun
    Wang, Yong
    Tian, Pengfei
    Li, Wenfei
    Mercadante, Davide
    FRONTIERS IN MOLECULAR BIOSCIENCES, 2021, 8
  • [39] ISOBARIC AND ISOTHERMAL MOLECULAR DYNAMICS SIMULATIONS OF DIATOMIC SYSTEMS
    Kabadi, Vinayak N.
    Steele, William A.
    MOLECULAR SIMULATION, 1990, 4 (06) : 371 - 398
  • [40] Isobaric molecular dynamics simulations of hard sphere systems
    Gruhn, T.
    Monson, P.A.
    Physical Review E - Statistical, Nonlinear, and Soft Matter Physics, 2001, 63 (6 I): : 1 - 061106