Significance of Molecular Dynamics Simulations for Life Sciences

被引：34
|
作者：
Karplus, Martin [1 ,2 ]
Lavery, Richard [3 ]
机构：
[1] Harvard Univ, Dept Chem & Chem Biol, Cambridge, MA 02138 USA
[2] Univ Strasbourg, ISIS, F-67000 Strasbourg, France
[3] Univ Lyon 1, IBCP, CNRS UMR 5086, F-69367 Lyon, France
来源：
ISRAEL JOURNAL OF CHEMISTRY | 2014年 / 54卷 / 8-9期
关键词：
computational chemistry; molecular dynamics; molecular simulations; nucleic acids; proteins; FREE-ENERGY; CONFORMATIONAL-CHANGE; MECHANICAL STABILITY; COMPUTER-SIMULATION; POLYPEPTIDE-CHAIN; ENZYME CATALYSIS; OXYANION HOLE; B-DNA; A-I; PROTEIN;
D O I：
10.1002/ijch.201400074
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
This article illustrates by examples the limited acceptance by biologists of predictions made with molecular dynamics simulations of biomolecules. Its purpose is to increase the awareness of biologists of the contribution that simulations can make to our understanding of biomolecule function.
引用
收藏
页码：1042 / 1051
页数：10
相关论文
共 50 条
  • [21] Molecular Dynamics Simulations of Drug-Conjugated Cell-Penetrating Peptides
    Ivanczi, Marton
    Balogh, Balazs
    Kis, Loretta
    Mandity, Istvan
    PHARMACEUTICALS, 2023, 16 (09)
  • [22] Molecular dynamics simulations of nucleation
    Toxvaerd, S
    MOLECULAR SIMULATION, 2004, 30 (2-3) : 179 - 182
  • [23] Molecular dynamics simulations of detonation
    Li, SC
    Wang, YJ
    Sun, HM
    Huang, P
    THEORY AND PRACTICE OF ENERGETIC MATERIALS, VOL 5, PARTS A AND B, 2003, : 750 - 754
  • [24] Molecular Dynamics Simulations of xDNA
    Varghese, Mathew K.
    Thomas, Renjith
    UnniKrishnan, N. V.
    Sudarsanakumar, C.
    BIOPOLYMERS, 2009, 91 (05) : 351 - 360
  • [25] Molecular dynamics simulations of nanoparticles
    Hendy, Shaun C.
    Schebarchov, Dmitri
    Awasthi, Aruna
    INTERNATIONAL JOURNAL OF NANOTECHNOLOGY, 2009, 6 (3-4) : 274 - 287
  • [26] Molecular dynamics simulations in photosynthesis
    Nicoletta Liguori
    Roberta Croce
    Siewert J. Marrink
    Sebastian Thallmair
    Photosynthesis Research, 2020, 144 : 273 - 295
  • [27] Molecular Dynamics Simulations on the Interfacial Structures of Electrolyte Solutions
    Feng Haijun
    Zhou Jian
    Lu Xiaohua
    ACTA CHIMICA SINICA, 2009, 67 (21) : 2407 - 2412
  • [28] A short guide for molecular dynamics simulations of RNA systems
    Hashem, Yaser
    Auffinger, Pascal
    METHODS, 2009, 47 (03) : 187 - 197
  • [29] The Multifaceted Roles of Molecular Dynamics Simulations in Drug Discovery
    Fox, Stephen John
    Li, Jianguo
    Tan, Yaw Sing
    Nguyen, Minh N.
    Pal, Arumay
    Ouaray, Zohra
    Yadahalli, Shilpa
    Kannan, Srinivasaraghavan
    CURRENT PHARMACEUTICAL DESIGN, 2016, 22 (23) : 3585 - 3600
  • [30] Molecular dynamics simulations of glyphosate in a DPPC lipid bilayer
    Frigini, Ezequiel N.
    Lopez Cascales, J. J.
    Porasso, Rodolfo D.
    CHEMISTRY AND PHYSICS OF LIPIDS, 2018, 213 : 111 - 117
12345