Accelerating the 3D-RISM implicit solvent model using treecode and multigrid methods

被引:0
|
作者
Wilson, Leighton [2 ]
Limon, Garrett [1 ]
Kransy, Robert [2 ]
Luchko, Tyler [1 ]
机构
[1] Calif State Univ Northridge, Phys Astron Dept, Northridge, CA 91330 USA
[2] Univ Michigan, Dept Math, Ann Arbor, MI 48109 USA
关键词
D O I
暂无
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
33
引用
收藏
页数:1
相关论文
共 50 条
  • [21] A 3D-RISM integral equation study of a hydrated dipeptide
    Iwasaki, Hiroshi
    Gyoubu, Shinnosuke
    Kawatsu, Tsutomu
    Miura, Shinichi
    MOLECULAR SIMULATION, 2015, 41 (10-12) : 1015 - 1020
  • [22] An MM/3D-RISM Approach for Ligand Binding Affinities
    Genheden, Samuel
    Luchko, Tyler
    Gusarov, Sergey
    Kovalenko, Andriy
    Ryde, Ulf
    JOURNAL OF PHYSICAL CHEMISTRY B, 2010, 114 (25): : 8505 - 8516
  • [23] Solvation thermodynamics of protein studied by the 3D-RISM theory
    Imai, T
    Kovalenko, A
    Hirata, F
    CHEMICAL PHYSICS LETTERS, 2004, 395 (1-3) : 1 - 6
  • [24] Solvation free energy decomposition using the 3D-RISM theory of molecular solvation
    Luchko, Tyler
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2016, 252
  • [25] Affinity of small ligands to myoglobin studied by the 3D-RISM theory
    Kiyota, Yasuomi
    Yoshida, Norio
    Hirata, Fumio
    JOURNAL OF MOLECULAR LIQUIDS, 2011, 159 (01) : 93 - 98
  • [26] Insights into solvation of DNA from molecular dynamics and 3D-RISM
    Luchko, Tyler
    Giambasu, George M.
    York, Darrin M.
    Case, David A.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, 244
  • [27] Molecular Selectivity in Aquaporin Channels Studied by the 3D-RISM Theory
    Phongphanphanee, Saree
    Yoshida, Norio
    Hirata, Fumio
    JOURNAL OF PHYSICAL CHEMISTRY B, 2010, 114 (23): : 7967 - 7973
  • [28] MD and 3D-RISM approach to the ion transport of channel rhodopsin
    Yoshida, Norio
    Cheng, Cheng
    Hayashi, Shigehiko
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2018, 255
  • [29] Optimal water networks in protein cavities with GAsol and 3D-RISM
    Fusani, Lucia
    Wall, Ian
    Palmer, David
    Cortes, Alvaro
    BIOINFORMATICS, 2018, 34 (11) : 1947 - 1948
  • [30] Probing cations recognized by a crown ether with the 3D-RISM theory
    Ikuta, Yasuhiro
    Maruyama, Yutaka
    Matsugami, Masaru
    Hirata, Fumio
    CHEMICAL PHYSICS LETTERS, 2007, 433 (4-6) : 403 - 408