Folding simulation of polypeptides, free energy landscape calculation and effects of solvation

被引:0
|
作者
Gao, Yi Qin [1 ]
机构
[1] Peking Univ, Coll Chem & Mol Engn, Inst Theoret & Computat Chem, Beijing 100871, Peoples R China
关键词
D O I
暂无
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
284-PHYS
引用
收藏
页数:1
相关论文
共 50 条
  • [1] Exploring the Folding Free Energy Landscape of a β-Hairpin Miniprotein, Chignolin, Using Multiscale Free Energy Landscape Calculation Method
    Harada, Ryuhei
    Kitao, Akio
    JOURNAL OF PHYSICAL CHEMISTRY B, 2011, 115 (27): : 8806 - 8812
  • [2] Parallelized staged simulation and excess solvation free energy calculation.
    Deng, YQ
    Roux, B
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2003, 226 : U306 - U306
  • [3] GPU-ACCELERATED COMPUTATION OF SOLVATION FREE ENERGY FOR KINETOSTATIC PROTEIN FOLDING SIMULATION
    Behandish, Morad
    Tavousi, Pouya
    Ilies, Horea T.
    Kazerounian, Kazem
    PROCEEDINGS OF THE ASME INTERNATIONAL DESIGN ENGINEERING TECHNICAL CONFERENCES AND COMPUTERS AND INFORMATION IN ENGINEERING CONFERENCE, 2013, VOL 2A, 2014,
  • [4] Free Energy Landscape of Sodium Solvation into Graphite
    Kachmar, Ali
    Goddard, William A., III
    JOURNAL OF PHYSICAL CHEMISTRY C, 2018, 122 (35): : 20064 - 20072
  • [5] Effects of grid sizes on the calculation of solvation free energy in a quantum continuum solvation model.
    Merz, KM
    Liao, N
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2004, 228 : U522 - U522
  • [6] Hybrid Solvation Model with First Solvation Shell for Calculation of Solvation Free Energy
    Xin, Xin
    Niu, Xiao
    Liu, Wanqi
    Wang, Dunyou
    CHEMPHYSCHEM, 2020, 21 (08) : 762 - 769
  • [7] Calculation of the solvation free energy of the proton in methanol
    Hwang, S
    Chung, DS
    BULLETIN OF THE KOREAN CHEMICAL SOCIETY, 2005, 26 (04): : 589 - 593
  • [8] Calculation of the aqueous solvation free energy of the proton
    Tawa, GJ
    Topol, IA
    Burt, SK
    Caldwell, RA
    Rashin, AA
    JOURNAL OF CHEMICAL PHYSICS, 1998, 109 (12): : 4852 - 4863
  • [9] FOLDING FREE ENERGY LANDSCAPE OF THE DECAPEPTIDE CHIGNOLIN
    Dou, Xianghua
    Wang, Jihua
    MODERN PHYSICS LETTERS B, 2008, 22 (31): : 3087 - 3098
  • [10] Calculation of relative solvation free energy differences by thermodynamic perturbation method: Dependence of free energy results on simulation length
    Reddy, MR
    Erion, MD
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 1999, 20 (10) : 1018 - 1027