Polarizable atomic multipole-based AMOEBA force field for proteins

被引:0
|
作者
Ren, Pengyu [1 ]
机构
[1] Univ Texas Austin, BME, Austin, TX 78712 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
89-COMP
引用
收藏
页数:1
相关论文
共 50 条
  • [41] Ab Initio Extension of the AMOEBA Polarizable Force Field to Fe2+
    Semrouni, David
    Isley, William C., III
    Clavaguera, Carine
    Dognon, Jean-Pierre
    Cramer, Christopher J.
    Gagliardi, Laura
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2013, 9 (07) : 3062 - 3071
  • [42] Free Energy Simulations with the AMOEBA Polarizable Force Field and Metadynamics on GPU Platform
    Peng, Xiangda
    Zhang, Yuebin
    Chu, Huiying
    Li, Guohui
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 2016, 37 (06) : 614 - 622
  • [43] Development of an anisotropic polarizable model for the all-atom AMOEBA force field
    Yang, Yanyan
    Jin, Qianqian
    Yin, Shiwei
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2024, 26 (35) : 22900 - 22911
  • [44] Multipole-Based Sparse Electromagnetic Imaging
    Nikolic, Marija
    Djordjevic, Antonije
    Nehorai, Arye
    2014 IEEE CONFERENCE ON ANTENNA MEASUREMENTS & APPLICATIONS (CAMA), 2014,
  • [45] Multipole-based calculation of the polarization energy
    Mitchell, J. B. O.
    Theoretica Chimica Acta, 94 (05):
  • [46] Atomic Radii in Molecules for Use in a Polarizable Force Field
    Swart, Marcel
    Van Duijnen, Piet Th
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2011, 111 (7-8) : 1763 - 1772
  • [47] Toward polarizable AMOEBA thermodynamics at fixed charge efficiency using a dual force field approach: Application to peptides and proteins
    Litman, Jacob
    LuCore, Stephen
    O'Connell, Claire
    Schnieders, Michael
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2017, 253
  • [48] Polarizable Molecular Dynamics Simulation of Zn(II) in Water Using the AMOEBA Force Field
    Wu, Johnny C.
    Piquemal, Jean-Philip
    Chaudret, Robin
    Reinhardt, Peter
    Ren, Pengyu
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2010, 6 (07) : 2059 - 2070
  • [49] Mapping the Drude polarizable force field onto a multipole and induced dipole model
    Huang, Jing
    Simmonett, Andrew C.
    Pickard, Frank C.
    MacKerell, Alexander D., Jr.
    Brooks, Bernard R.
    JOURNAL OF CHEMICAL PHYSICS, 2017, 147 (16):
  • [50] Modeling Organochlorine Compounds and the σ-Hole Effect Using a Polarizable Multipole Force Field
    Mu, Xiaojiao
    Wang, Qiantao
    Wang, Lee-Ping
    Fried, Stephen D.
    Piquemal, Jean-Philip
    Dalby, Kevin N.
    Ren, Pengyu
    JOURNAL OF PHYSICAL CHEMISTRY B, 2014, 118 (24): : 6456 - 6465