Discovery of Highly Bioactive Peptides through Hierarchical Structural Information and Molecular Dynamics Simulations

被引：0
|
作者：
Li, Shu [1 ]
Peng, Lu [2 ,3 ,4 ]
Chen, Liuqing [5 ]
Que, Linjie [2 ,3 ]
Kang, Wenqingqing [1 ]
Hu, Xiaojun [2 ,3 ,4 ]
Ma, Jun [2 ,3 ,4 ]
Di, Zengru [2 ,3 ]
Liu, Yu [2 ,3 ]
机构：
[1] Centre of Artificial Intelligence Driven Drug Discovery, Faculty of Applied Science, Macao Polytechnic University, Macao,999078, China
[2] Department of Systems Science, Faculty of Arts and Sciences, Beijing Normal University, Zhuhai,519087, China
[3] International Academic Center of Complex Systems, Beijing Normal University, Zhuhai,519087, China
[4] School of Systems Science, Beijing Normal University, Beijing,100875, China
[5] Shenzhen Institutes of Advanced Technology, Chinese Academy of Sciences, Shenzhen,518055, China
来源：
Journal of Chemical Information and Modeling | 2024年 / 64卷 / 21期
基金：
中国国家自然科学基金;
关键词：
D O I：
10.1021/acs.jcim.4c01006
中图分类号：
学科分类号：
摘要：
引用
收藏
页码：8164 / 8175
相关论文
共 50 条
  • [1] Structural models of bioactive glasses from molecular dynamics simulations
    Tilocca, Antonio
    [J]. PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 2009, 465 (2104): : 1003 - 1027
  • [2] Discovery of Highly Potent CRBN Ligands and Insight into Their Binding Mode through Molecular Docking and Molecular Dynamics Simulations
    Yan, Jian
    Zheng, Zhibing
    [J]. CHEMMEDCHEM, 2023, 18 (05)
  • [3] Integration of Molecular Docking Analysis and Molecular Dynamics Simulations for Studying Food Proteins and Bioactive Peptides
    Vidal-Limon, Abraham
    Aguilar-Toalá, José E.
    Liceaga, Andrea M.
    [J]. Journal of Agricultural and Food Chemistry, 2022, 70 (04): : 934 - 943
  • [4] Integration of Molecular Docking Analysis and Molecular Dynamics Simulations for Studying Food Proteins and Bioactive Peptides
    Vidal-Limon, Abraham
    Aguilar-Toala, Jose E.
    Liceaga, Andrea M.
    [J]. JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY, 2022, 70 (04) : 934 - 943
  • [5] Efficient screening and discovery of umami peptides in Douchi enhanced by molecular dynamics simulations
    Guo, Weidan
    Ren, Kangzi
    Long, Zhao
    Fu, Xiangjin
    Zhang, Jianan
    Liu, Min
    Chen, Yaquan
    [J]. Food Chemistry: X, 2024, 24
  • [6] MOLECULAR-DYNAMICS SIMULATIONS OF PEPTIDES
    DAGGETT, V
    [J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1995, 209 : 90 - COMP
  • [7] Molecular dynamics simulations and drug discovery
    Jacob D Durrant
    J Andrew McCammon
    [J]. BMC Biology, 9
  • [8] Molecular dynamics simulations and drug discovery
    Durrant, Jacob D.
    McCammon, J. Andrew
    [J]. BMC BIOLOGY, 2011, 9
  • [9] Molecular Dynamics Simulations in Drug Discovery
    Nascimento, Igor Jose dos Santos
    de Moura, Ricardo Olimpio
    [J]. MINI-REVIEWS IN MEDICINAL CHEMISTRY, 2024, 24 (11) : 1061 - 1062
  • [10] Molecular dynamics simulations of a bioactive glass nanoparticle
    Tilocca, Antonio
    [J]. JOURNAL OF MATERIALS CHEMISTRY, 2011, 21 (34) : 12660 - 12667
12345