Toward Accurate Simulations of Cu plus - Protein Binding: Computational Studies of Model Systems with a Polarizable Force Field

被引:0
|
作者
Kaminski, George [1 ]
机构
[1] Worcester Polytech Inst, Worcester, MA 01609 USA
关键词
D O I
暂无
中图分类号
Q6 [生物物理学];
学科分类号
071011 ;
摘要
引用
收藏
页码:387A / 387A
页数:1
相关论文
共 50 条
  • [1] COMP 55-Toward a polarizable force field for membrane simulations
    Davis, Joseph E.
    Patel, Sandeep
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2008, 236
  • [2] COMP 156-Toward a polarizable force field for membrane simulations
    Patel, Sandeep
    Davis, Joseph E.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2008, 236
  • [3] Calculation of protein-ligand binding free energy by a polarizable force field
    Jiao, Dian
    Ren, Pengyu
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2009, 237
  • [4] Accurate Host-Guest Binding Free Energies Using the AMOEBA Polarizable Force Field
    Chung, Moses K. J.
    Miller, Ryan J.
    Novak, Borna
    Wang, Zhi
    Ponder, Jay W.
    JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2023, 63 (09) : 2769 - 2782
  • [5] Computationally Efficient Polarizable MD Simulations: A Simple Water Model for the Classical Drude Oscillator Polarizable Force Field
    Teng, Xiaojing
    Yu, Wenbo
    MacKerell Jr, Alexander D.
    JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2025, 16 (04): : 1016 - 1023
  • [6] An Angular Overlap Model for Cu(II) Ion in the AMOEBA Polarizable Force Field
    Xiang, Jin Yu
    Ponder, Jay W.
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2014, 10 (01) : 298 - 311
  • [7] Polarizable Simulations with Second-Order Interaction Model-Force Field and Software for Fast Polarizable Calculations: Parameters for Small Model Systems and Free Energy Calculations
    Kaminski, George A.
    Ponomarev, Sergei Y.
    Liu, Aibing B.
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2009, 5 (11) : 2935 - 2943
  • [8] Application of a polarizable force field to calculations of relative protein-ligand binding affinities
    Khoruzhii, Oleg
    Donchev, Alexander G.
    Galkin, Nikolay
    Illarionov, Alexei
    Olevanov, Mikhail
    Ozrin, Vladimir
    Queen, Cary
    Tarasov, Vladimir
    PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2008, 105 (30) : 10378 - 10383
  • [9] Polarizable Molecular Block Model: Toward the Development of an Induced Dipole Force Field for DNA
    Nakagawa, Setsuko
    Kimura, Akihiro
    Okamoto, Yuko
    JOURNAL OF PHYSICAL CHEMISTRY B, 2022, 126 (50): : 10646 - 10661
  • [10] Applications of a polarizable force field to computing protein pKa values and modeling protein-ion binding
    Kaminski, George A.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, 244