CHARMM-GUI QM/MM interfacer for the hybrid QM/MM molecular dynamics simulations

被引:0
|
作者
Suh, Donghyuk [1 ,2 ,3 ,4 ]
Nam, Kwangho [5 ]
Im, Wonpil [1 ,2 ,3 ,4 ]
机构
[1] Lehigh Univ, Biol Sci, Bethlehem, PA USA
[2] Lehigh Univ, Chem, Bethlehem, PA USA
[3] Lehigh Univ, Bioengn, Bethlehem, PA USA
[4] Lehigh Univ, Comp Sci & Engn, Bethlehem, PA USA
[5] Univ Texas Arlington, Chem & Biochem, Arlington, TX 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
2063-Pos
引用
收藏
页码:424A / 424A
页数:1
相关论文
共 50 条
  • [1] CHARMM-GUI QM/MM Interfacer for a Quantum Mechanical and Molecular Mechanical (QM/MM) Simulation Setup: 1. Semiempirical Methods
    Suh, Donghyuk
    Thodika, Abdul Raafik Arattu
    Kim, Seonghoon
    Nam, Kwangho
    Im, Wonpil
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2024, 20 (12) : 5337 - 5351
  • [2] Applications of QM, QM+MM, and QM/MM direct dynamics simulations
    Hase, WL
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2004, 227 : U273 - U273
  • [3] A QM/MM/continuum model for computations in solution:: Comparison with QM/MM molecular dynamics simulations
    Chalmet, S
    Rinaldi, D
    Ruiz-López, MF
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2001, 84 (05) : 559 - 564
  • [4] Adaptive solvent QM/MM molecular dynamics simulations with AMBER
    Goetz, Andreas W.
    Bulo, Rosa E.
    Walker, Ross C.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2011, 241
  • [5] An Extensible Interface for QM/MM Molecular Dynamics Simulations with AMBER
    Goetz, Andreas W.
    Clark, Matthew A.
    Walker, Ross C.
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 2014, 35 (02) : 95 - 108
  • [6] Benchmarking of electrostatic interactions in QM/MM molecular dynamics simulations
    Pan, Xiaoliang
    Shao, Yihan
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2017, 254
  • [7] Simulated Solute Tempering in Fully Polarizable Hybrid QM/MM Molecular Dynamics Simulations
    Schwoerer, Magnus
    Wichmann, Christoph
    Gawehn, Erik
    Mathias, Gerald
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2016, 12 (03) : 992 - 999
  • [8] Hybrid QM/MM Molecular Dynamics with AMOEBA Polarizable Embedding
    Loco, Daniele
    Lagardere, Louis
    Caprasecca, Stefano
    Lipparini, Filippo
    Mennucci, Benedetta
    Piquemal, Jean-Philip
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2017, 13 (09) : 4025 - 4033
  • [9] QM/MM simulations of carbohydrates
    Muslim, Abdul-Mueed
    McNamara, Jonathan P.
    Abdel-Aal, Hoda
    Hillier, Ian H.
    Bryce, Richard A.
    NMR SPECTROSCOPY AND COMPUTER MODELING OF CARBOHYDRATES: RECENT ADVANCES, 2006, 930 : 186 - 202
  • [10] QM/MM Molecular Dynamics Simulations Revealed Catalytic Mechanism of Urease
    Saito, Toru
    Takano, Yu
    JOURNAL OF PHYSICAL CHEMISTRY B, 2022, 126 (10): : 2087 - 2097