COMP 223-Influence of charge models on binding free energy calculations using the linear interaction energy method

被引:0
|
作者
Nervall, Martin [1 ]
Wallin, Goran [1 ]
Carlsson, Jens [1 ]
Aqvist, Johan [1 ]
机构
[1] Uppsala Univ, Dept Cell & Mol Biol, Biomed Ctr, S-75124 Uppsala, Sweden
关键词
D O I
暂无
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
223-COMP
引用
收藏
页数:1
相关论文
共 50 条
  • [31] String Method for Protein-Protein Binding Free-Energy Calculations
    Suh, Donghyuk
    Jo, Sunhwan
    Jiang, Wei
    Chipot, Chris
    Roux, Benoit
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2019, 15 (11) : 5829 - 5844
  • [32] Binding Free Energy Calculations Between Bovine β-Lactoglobulin and Four Fatty Acids Using the MMGBSA Method
    Bello, Martiniano
    BIOPOLYMERS, 2014, 101 (10) : 1010 - 1018
  • [33] Protein-ligand binding free energy estimation using linear interaction energy method: Application to GRB2 SH2 domain binding ligands.
    Karki, R
    Oishi, S
    Shi, ZD
    Kang, SU
    Lee, K
    Wei, CQ
    Worthy, KM
    Bindu, L
    Fisher, RJ
    Burke, TR
    Nicklaus, MC
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2005, 229 : U129 - U129
  • [34] Improving the accuracy of the linear interaction energy method for solvation free energies
    Almlof, Martin
    Carlsson, Jens
    Aqvist, Johan
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2007, 3 (06) : 2162 - 2175
  • [35] Comparing the Performance of Different AMBER Protein Forcefields, Partial Charge Assignments, and Water Models for Absolute Binding Free Energy Calculations
    Huggins, David J.
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2022, 18 (04) : 2616 - 2630
  • [36] Applying linear interaction energy method for binding affinity calculations of podophyllotoxin analogues with tubulin using continuum solvent model and prediction of cytotoxic activity
    Alam, Md. Afroz
    Naik, Pradeep Kumar
    JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2009, 27 (08): : 930 - 943
  • [37] Broadening the Scope of Binding Free Energy Calculations Using a Separated Topologies Approach
    Baumann, Hannah M.
    Dybeck, Eric
    McClendon, Christopher L.
    Pickard, Frank C.
    Gapsys, Vytautas
    Perez-Benito, Laura
    Hahn, David F.
    Tresadern, Gary
    Mathiowetz, Alan M.
    Mobley, David L.
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2023, 19 (15) : 5058 - 5076
  • [38] Using Free Energy of Binding Calculations To Improve the Accuracy of Virtual Screening Predictions
    Malmstrom, Robert D.
    Watowich, Stanley J.
    JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2011, 51 (07) : 1648 - 1655
  • [39] Analysis of Glycan Recognition by Concanavalin A Using Absolute Binding Free Energy Calculations
    Musleh, Sondos
    Alibay, Irfan
    Biggin, Philip C.
    Bryce, Richard A.
    JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2024, 64 (20) : 8063 - 8073
  • [40] Free energy calculations reveal the influence of nucleotide binding on the mechanism of Get3
    Wereszczynski, Jeff
    McCammon, J. Andrew
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, 243