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
来源：
BIOPHYSICAL JOURNAL | 2023年 / 122卷 / 03期
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
  • [31] QM/MM direct dynamics in classical trajectory simulations.
    Hase, WL
    Li, GS
    Merroueh, O
    Bolton, K
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2001, 222 : U409 - U409
  • [32] QM/MM/PCM simulations of excited-state dynamics
    Lange, Adrian W.
    Richard, Ryan M.
    Herbert, John M.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2011, 242
  • [33] Zeolite alkane cracking dynamics revealed by QM/MM simulations
    Zimmerman, Paul M.
    Head-Gordon, Martin
    Bell, Alexis T.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2011, 241
  • [34] Multi-scale QM/QM/MM molecular dynamics through quantum embedding
    Li, Chenghan
    BIOPHYSICAL JOURNAL, 2023, 122 (03) : 424A - 424A
  • [35] High-performance QM/MM Enhanced Sampling Molecular Dynamics Simulations with GENESIS SPDYN and QSimulate-QM
    Yagi, Kiyoshi
    Gunst, Klaas
    Shiozaki, Toru
    Sugita, Yuji
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2025,
  • [36] Natural representation of molecular polarizability for efficient QM/MM simulations
    Wolinski, Krzysztof
    Pulay, Peter
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2019, 257
  • [37] Accelerating Ab Initio Quantum Mechanical and Molecular Mechanical (QM/MM) Molecular Dynamics Simulations with Multiple Time Step Integration and a Recalibrated Semiempirical QM/MM Hamiltonian
    Pan, Xiaoliang
    Van, Richard
    Epifanovsky, Evgeny
    Liu, Jian
    Pu, Jingzhi
    Nam, Kwangho
    Shao, Yihan
    JOURNAL OF PHYSICAL CHEMISTRY B, 2022, 126 (23): : 4226 - 4235
  • [38] QM/MM molecular dynamics simulations of the hydration of Mg(II) and Zn(II) ions
    Riahi, Saleh
    Roux, Benoit
    Rowley, Christopher N.
    CANADIAN JOURNAL OF CHEMISTRY, 2013, 91 (07) : 552 - 558
  • [39] Machine Learning in QM/MM Molecular Dynamics Simulations of Condensed-Phase Systems
    Boeselt, Lennard
    Thuerlemann, Moritz
    Riniker, Sereina
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2021, 17 (05) : 2641 - 2658
  • [40] Graph-convolutional neural networks for (QM)ML/MM molecular dynamics simulations
    Hofstetter, Albert
    Boeselt, Lennard
    Riniker, Sereina
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2022, 24 (37) : 22497 - 22512
12345