Solvation free energies via alchemical free energy calculations: Applications and challenges

被引：0
|
作者：
Matos, Guilherme Duarte Ramos [1 ]
Kyud, Daisy [2 ]
Calabro, Gaetano [2 ]
Mobley, David [1 ,2 ]
机构：
[1] Univ Calif Irvine, Dept Chem, Irvine, CA 92717 USA
[2] Univ Calif Irvine, Dept Pharmaceut Sci, Irvine, CA USA
来源：
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 2017年 / 253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：
268
引用
收藏
页数：1
相关论文
共 50 条
  • [21] Alchemical Free Energy Calculations on Membrane-Associated Proteins
    Papadourakis, Michail
    Sinenka, Hryhory
    Matricon, Pierre
    Henin, Jerome
    Brannigan, Grace
    Perez-Benito, Laura
    Pande, Vineet
    van Vlijmen, Herman
    de Graaf, Chris
    Deflorian, Francesca
    Tresadern, Gary
    Cecchini, Marco
    Cournia, Zoe
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2023, 19 (21) : 7437 - 7458
  • [22] Protein Thermostability Calculations Using Alchemical Free Energy Simulations
    Seeliger, Daniel
    de Groot, Bert L.
    BIOPHYSICAL JOURNAL, 2010, 98 (10) : 2309 - 2316
  • [23] Robust simulation workflows for alchemical binding free energy calculations
    Mey, A. S. J. S.
    Jimenez, J. Juarez
    Michel, J.
    EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS, 2017, 46 : S224 - S224
  • [24] Evaluation of alchemical non-equilibrium free energy calculations
    Baumann, Hannah
    Mobley, David
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2019, 258
  • [25] The accelerated weight histogram method for alchemical free energy calculations
    Lundborg, M.
    Lidmar, J.
    Hess, B.
    JOURNAL OF CHEMICAL PHYSICS, 2021, 154 (20):
  • [26] 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.
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2023, 19 (06) : 1805 - 1817
  • [27] Alchemical free energy calculations via metadynamics: Application to the theophylline-RNA aptamer complex
    Tanida, Yoshiaki
    Matsuura, Azuma
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 2020, 41 (20) : 1804 - 1819
  • [28] Alchemical free energy methods for drug discovery: progress and challenges
    Chodera, John D.
    Mobley, David L.
    Shirts, Michael R.
    Dixon, Richard W.
    Branson, Kim
    Pande, Vijay S.
    CURRENT OPINION IN STRUCTURAL BIOLOGY, 2011, 21 (02) : 150 - 160
  • [29] Hybrid Alchemical Free Energy/Machine-Learning Methodology for the Computation of Hydration Free Energies
    Scheen, Jenke
    Wu, Wilson
    Mey, Antonia S. J. S.
    Tosco, Paolo
    Mackey, Mark
    Michel, Julien
    JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2020, 60 (11) : 5331 - 5339
  • [30] Impact of Varying Velocities and Solvation Boxes on Alchemical Free-Energy Simulations
    Wang, Meiting
    Jiang, Hao
    Ryde, Ulf
    JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2025, 65 (04) : 2107 - 2115
12345