On avoiding sampling and convergence problems in alchemical binding free energy calculations

被引：0
|
作者：
Mobley, David L. [1 ]
Chodera, John D. [2 ]
Dill, Ken A. [3 ]
机构：
[1] Univ Calif San Francisco, San Francisco, CA 95616 USA
[2] Univ Calif San Francisco, Grad Grp Biophys, San Francisco, CA 94143 USA
[3] Univ Calif San Francisco, Dept Pharmaceut Chem, San Francisco, CA 94143 USA
来源：
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 2006年 / 232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：
373-COMP
引用
收藏
页码：163 / 163
页数：1
相关论文
共 50 条
  • [1] Improving and applying alchemical binding free energy calculations
    Mobley, David
    [J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2016, 251
  • [2] Alchemical Metadynamics: Adding Alchemical Variables to Metadynamics to Enhance Sampling in Free Energy Calculations
    Hsu, Wei-Tse
    Piomponi, Valerio
    Merz, Pascal T.
    Bussi, Giovanni
    Shirts, Michael R.
    [J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2023, 19 (06) : 1805 - 1817
  • [3] Robust simulation workflows for alchemical binding free energy calculations
    Mey, A. S. J. S.
    Jimenez, J. Juarez
    Michel, J.
    [J]. EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS, 2017, 46 : S224 - S224
  • [4] Improvements in Precision of Relative Binding Free Energy Calculations Afforded by the Alchemical Enhanced Sampling (ACES) Approach
    Tsai, Hsu-Chun
    Xu, James
    Guo, Zhenyu
    Yi, Yinhui
    Tian, Chuan
    Que, Xinyu
    Giese, Timothy
    Lee, Tai-Sung
    York, Darrin M.
    Ganguly, Abir
    Pan, Albert
    [J]. JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2024, 64 (18) : 7046 - 7055
  • [5] Recent Advances in Alchemical Binding Free Energy Calculations for Drug Discovery
    Muegge, Ingo
    Hu, Yuan
    [J]. ACS MEDICINAL CHEMISTRY LETTERS, 2023, 14 (03): : 244 - 250
  • [6] Conformational and alchemical pathways in extended ensemble binding free energy calculations
    Gallicchio, Emilio
    He, Peng
    Wickstrom, Lauren
    Deng, Nanjie
    Levy, Ronald M.
    [J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2014, 247
  • [7] Software pipelines for high throughput alchemical binding free energy calculations
    Mey, Antonia
    Juarez, Jordi
    Michel, Julien
    [J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2016, 251
  • [8] Assessment of Binding Affinity via Alchemical Free-Energy Calculations
    Kuhn, Maximilian
    Firth-Clark, Stuart
    Tosco, Paolo
    Mey, Antonia S. J. S.
    Mackey, Mark
    Michel, Julien
    [J]. JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2020, 60 (06) : 3120 - 3130
  • [9] Alchemical free energy calculations and umbrella sampling with local molecular field theory
    Remsing, Richard C.
    Weeks, John D.
    [J]. JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 2018, 17 (03):
  • [10] An Alternative to Conventional λ-Intermediate States in Alchemical Free Energy Calculations: λ-Enveloping Distribution Sampling
    Konig, Gerhard
    Glaser, Nina
    Schroeder, Benjamin
    Kubincova, Alzbeta
    Hunenberger, Philippe H.
    Riniker, Sereina
    [J]. JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2020, 60 (11) : 5407 - 5423
12345