LowModeMD: Conformational search of small molecules, macrocycles, and protein loops

被引：0
|
作者：
Sourial, Elizabeth [1 ]
Labute, Paul [1 ]
机构：
[1] Chem Comp Grp, Montreal, PQ, Canada
来源：
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 2010年 / 240卷
关键词：
D O I：
暂无
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
263-COMP
引用
收藏
页数：1
相关论文
共 50 条
  • [1] LowModeMD-Implicit Low-Mode Velocity Filtering Applied to Conformational Search of Macrocycles and Protein Loops
    Labute, Paul
    JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2010, 50 (05) : 792 - 800
  • [2] Conformational study of small molecules in the protein environment
    Weidlich, Iwona
    Nicklaus, Marc C.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2006, 231
  • [3] Kinase inhibitor macrocycles: a perspective on limiting conformational flexibility when targeting the kinome with small molecules
    Acharya, Baku
    Saha, Debasmita
    Armstrong, Daniel
    Jabali, Baha'a
    Hanafi, Maha
    Herrera-Rueda, Alan
    Lakkaniga, Naga Rajiv
    Frett, Brendan
    RSC MEDICINAL CHEMISTRY, 2024, 15 (02): : 399 - 415
  • [4] Macrocycles shake up small molecules
    Vallente, R.U., 2013, Mary Ann Liebert Inc. (33):
  • [5] A Distributional Model of Bound Ligand Conformational Strain: From Small Molecules up to Large Peptidic Macrocycles
    Jain, Ajay N.
    Brueckner, Alexander C.
    Cleves, Ann E.
    Reibarkh, Mikhail
    Sherer, Edward C.
    JOURNAL OF MEDICINAL CHEMISTRY, 2023, 66 (03) : 1955 - 1971
  • [6] Conformational sampling of macrocycles using Monte Carlo search techniques
    Weigelt, Carolyn
    Kimura, Roy
    Tebben, Andrew J.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2010, 240
  • [7] Influence of rotational energy barriers to the conformational search of protein loops in molecular dynamics and ranking the conformations
    Tappura, K
    PROTEINS-STRUCTURE FUNCTION AND GENETICS, 2001, 44 (03): : 167 - 179
  • [8] CONFORMATIONAL STUDIES ON SMALL MOLECULES
    WILSON, EB
    CHEMICAL SOCIETY REVIEWS, 1972, 1 (03) : 293 - &
  • [9] Dynamics of small loops in DNA molecules
    Podtelezhnikov, AA
    Vologodskii, AV
    MACROMOLECULES, 2000, 33 (07) : 2767 - 2771
  • [10] CONFORMATIONAL SEARCHING METHODS FOR SMALL MOLECULES .1. STUDY OF THE SYBYL SEARCH METHOD
    GHOSE, AK
    JAEGER, EP
    KOWALCZYK, PJ
    PETERSON, ML
    TREASURYWALA, AM
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 1993, 14 (09) : 1050 - 1065
12345