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
  • [21] QM/MM simulations of TADF materials
    de Silva, Piotr
    Zhu, Tianyu
    Van Voorhis, Troy
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2017, 253
  • [22] Chaperoned alchemical free energy simulations: A general method for QM, MM, and QM/MM potentials
    Yang, W
    Bitetti-Putzer, R
    Karplus, M
    JOURNAL OF CHEMICAL PHYSICS, 2004, 120 (20): : 9450 - 9453
  • [23] Steered molecular dynamics with adaptive partitioning QM/MM
    Pezeshki, Soroosh
    Lin, Hai
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2011, 242
  • [24] Accelerated hybrid QM/MM MD simulations in condensed phase
    Schaefer, L
    Müller, M
    Grubmüller, H
    BIOPHYSICAL JOURNAL, 2005, 88 (01) : 515A - 516A
  • [25] Fast semiemprical divcon/charmm QM/MM approach for biomolecules
    Merz, KM
    Zhang, XD
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2004, 228 : U249 - U249
  • [26] Hybrid QM/MM simulations of enzyme reaction mechanisms.
    Clark, T
    Schuerer, G
    King, W
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2000, 220 : U158 - U158
  • [27] Making Classical and Hybrid (QM/MM) Molecular Dynamics Easy and Fast with QwikMD
    Ribeiro, Joao V.
    Bernardi, Rafael C.
    Rudack, Till
    Schulten, Klaus
    BIOPHYSICAL JOURNAL, 2017, 112 (03) : 448A - 448A
  • [28] Molecular Dynamics Simulations of Ion Solvation by Flexible-Boundary QM/MM: On-the-fly Partial Charge Transfer between QM and MM Subsystems
    Pezeshki, Soroosh
    Lin, Hai
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 2014, 35 (24) : 1778 - 1788
  • [29] Water interaction with glycine betaine: A hybrid QM/MM molecular dynamics simulation
    Sironi, M
    Fornili, A
    Fornili, SL
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2001, 3 (06) : 1081 - 1085
  • [30] Hybrid QM/MM molecular dynamics with AMOEBA polarizable embedding for enzyme studies
    Piquemal, Jean-Philip
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2018, 255
12345