Quantum mechanical/molecular mechanical (QM/MM) study of the mechanism of dihydroorotate dehydrogenase.

被引:0
|
作者
Small, YA [1 ]
Hammes-Schiffer, S [1 ]
机构
[1] Penn State Univ, Dept Chem, University Pk, PA 16802 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
413-PHYS
引用
收藏
页码:U262 / U262
页数:1
相关论文
共 50 条
  • [21] Classical and Mixed Quantum Mechanical/Molecular Mechanical (Qm/Mm) Simulations of G Protein Coupled Receptors
    Rothlisberger, Ursula
    BIOPHYSICAL JOURNAL, 2014, 106 (02) : 446A - 446A
  • [22] Beyond QM/MM: Fragment Quantum Mechanical Methods
    Gao, Jiali
    Zhang, John Z. H.
    Houk, Kendall N.
    ACCOUNTS OF CHEMICAL RESEARCH, 2014, 47 (09) : 2711 - 2711
  • [23] Toward On-The-Fly Quantum Mechanical/Molecular Mechanical (QM/MM) Docking: Development and Benchmark of a Scoring Function
    Chaskar, Prasad
    Zoete, Vincent
    Roehrig, Ute F.
    JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2014, 54 (11) : 3137 - 3152
  • [24] A QM/MM Free Energy Study of the Oxidation Mechanism of Dihydroorotate Dehydrogenase (Class 1A) from Lactococcus lactis
    Silva, Jose Rogerio A.
    Roitberg, Adrian E.
    Alves, Claudio Nahum
    JOURNAL OF PHYSICAL CHEMISTRY B, 2015, 119 (04): : 1468 - 1473
  • [25] Hybrid quantum and molecular mechanical (QM/MM) studies on the pyruvate to L-lactate interconversion in L-lactate dehydrogenase
    Ranganathan, S
    Gready, JE
    JOURNAL OF PHYSICAL CHEMISTRY B, 1997, 101 (28): : 5614 - 5618
  • [26] Examining the Mechanism of Phosphite Dehydrogenase with Quantum Mechanical/Molecular Mechanical Free Energy Simulations
    Stevens, David R.
    Hammes-Schiffer, Sharon
    BIOCHEMISTRY, 2020, 59 (08) : 943 - 954
  • [27] Systematic Quantum Mechanical Region Determination in QM/MM Simulation
    Karelina, Maria
    Kulik, Heather J.
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2017, 13 (02) : 563 - 576
  • [28] A fast QM/MM (Quantum Mechanical/Molecular Mechanical) approach to calculate nuclear magnetic resonance chemical shifts for macromolecules
    Wang, B
    Merz, KM
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2006, 2 (01) : 209 - 215
  • [29] Structures of the peptide-water complexes studied by the hybrid quantum mechanical-molecular mechanical (QM/MM) technique
    Nemukhin, AV
    Grigorenko, BL
    Bochenkova, AV
    Kovba, VM
    Epifanovsky, EM
    STRUCTURAL CHEMISTRY, 2004, 15 (01) : 3 - 9
  • [30] Quantum mechanical/molecular mechanical (QM/MM) docking: A new protocol and its evaluation for known test systems.
    Horn, AHC
    Beierlein, F
    Lanig, H
    Schuerer, G
    Clark, T
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2004, 227 : U1025 - U1025