Coarse-grained molecular simulations of large biomolecules

被引:172
|
作者
Takada, Shoji [1 ]
机构
[1] Kyoto Univ, Dept Biophys, Grad Sch Sci, Sakyo Ku, Kyoto 6068502, Japan
关键词
ELASTIC NETWORK MODELS; ENERGY LANDSCAPE; ADENYLATE KINASE; CONFORMATIONAL DYNAMICS; STRUCTURE PREDICTION; PROTEIN; TRANSITION; MECHANISMS; SYSTEMS; MOTOR;
D O I
10.1016/j.sbi.2012.01.010
中图分类号
Q5 [生物化学]; Q7 [分子生物学];
学科分类号
071010 ; 081704 ;
摘要
Recently, we saw a dramatic increase in the number of researches that rely on coarse-grained (CG) simulations for large biomolecules. Here, first, we briefly describe recently developed and used CG models for proteins and nucleic acids. Balance between structure-based and physico-chemical terms is a key issue. We also discuss the multiscale algorithms used to derive CG parameters. Next, we comment on the dynamics used in CG simulations with an emphasis on the importance of hydrodynamic interactions. We then discuss the pros and cons of CG simulations. Finally, we overview recent exciting applications of CG simulations. Publicly available tools and software for CG simulations are also summarized.
引用
收藏
页码:130 / 137
页数:8
相关论文
共 50 条
  • [1] Coarse-grained molecular dynamics simulations of biomolecules
    Takahashi, Ken
    Oda, Takayuki
    Naruse, Keiji
    [J]. AIMS BIOPHYSICS, 2014, 1 (01): : 1 - 15
  • [2] Introducing Memory in Coarse-Grained Molecular Simulations
    Klippenstein, Viktor
    Tripathy, Madhusmita
    Jung, Gerhard
    Schmid, Friederike
    van der Vegt, Nico F. A.
    [J]. JOURNAL OF PHYSICAL CHEMISTRY B, 2021, 125 (19): : 4931 - 4954
  • [3] Coarse-grained molecular simulations of allosteric cooperativity
    Nandigrami, Prithviraj
    Portman, John J.
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2016, 144 (10):
  • [4] Coarse-grained protein molecular dynamics simulations
    Derreumaux, Philippe
    Mousseau, Normand
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2007, 126 (02):
  • [5] A Systematic Methodology for Defining Coarse-Grained Sites in Large Biomolecules
    Zhang, Zhiyong
    Lu, Lanyuan
    Noid, Will G.
    Krishna, Vinod
    Pfaendtner, Jim
    Voth, Gregory A.
    [J]. BIOPHYSICAL JOURNAL, 2008, 95 (11) : 5073 - 5083
  • [6] Systematic Methods for Defining Coarse-Grained Maps in Large Biomolecules
    Zhang, Zhiyong
    [J]. ADVANCE IN STRUCTURAL BIOINFORMATICS, 2015, 827 : 33 - 48
  • [7] A New Algorithm for Construction of Coarse-Grained Sites of Large Biomolecules
    Li, Min
    Zhang, John Z. H.
    Xia, Fei
    [J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 2016, 37 (09) : 795 - 804
  • [8] A polarizable coarse-grained water model for coarse-grained proteins simulations
    Ha-Duong, Tap
    Basdevant, Nathalie
    Borgis, Daniel
    [J]. CHEMICAL PHYSICS LETTERS, 2009, 468 (1-3) : 79 - 82
  • [9] Coarse-grained molecular simulations of membrane adhesion domains
    Dharan, Nadiv
    Farago, Oded
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2014, 141 (02):
  • [10] A coarse-grained model of the ribosome: Molecular dynamics simulations
    Trylska, J
    Tozzini, V
    McCammon, J
    [J]. PROTEIN SCIENCE, 2004, 13 : 121 - 121