COMP 245-Exploring QM/MM paths for mapping reaction mechanisms

被引：0
|
作者：
Woodcock, H. Lee, III [1 ]
Hodoscek, Milan [2 ]
Brooks, Bernard R. [1 ]
机构：
[1] NHLBI, NIH, Lab Computat Biol, Bethesda, MD 20892 USA
[2] Natl Inst Chem, Ctr Mol Modeling, SI-1000 Ljubljana, Slovenia
来源：
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 2007年 / 234卷
关键词：
D O I：
暂无
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
245-COMP
引用
收藏
页数：1
相关论文
共 25 条
  • [1] Exploring SCC-DFTB paths for mapping QM/MM reaction mechanisms
    Woodcock, H. Lee
    Hodoscek, Milan
    Brooks, Bernard R.
    JOURNAL OF PHYSICAL CHEMISTRY A, 2007, 111 (26): : 5720 - 5728
  • [2] QM and QM/MM Methods Compared: Case Studies on Reaction Mechanisms of Metalloenzymes
    Borowski, Tomasz
    Quesne, Matthew
    Szaleniec, Maciej
    COMBINED QUANTUM MECHANICAL AND MOLECULAR MECHANICAL MODELLING OF BIOMOLECULAR INTERACTIONS, 2015, 100 : 187 - 224
  • [3] 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
  • [4] Exploring the Reaction Mechanism of Polyethylene Terephthalate Biodegradation through QM/MM Approach
    dos Santos, Alberto M.
    da Costa, Clauber H. S.
    Silva, Pedro H. A.
    Skaf, Munir S.
    Lameira, Jeronimo
    JOURNAL OF PHYSICAL CHEMISTRY B, 2024, 128 (31): : 7486 - 7499
  • [5] Exploring PfDHFR reaction surface: A combined molecular dynamics and QM/MM analysis
    Abbat, Sheenu
    Jaladanki, Chaitanya K.
    Bharatam, Prasad V.
    JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2019, 87 : 76 - 88
  • [6] Mechanisms of antibiotic resistance:: QM/MM modeling of the acylation reaction of a class A β-lactamase with benzylpenicillin
    Hermann, JC
    Hensen, C
    Ridder, L
    Mulholland, AJ
    Höltje, HD
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2005, 127 (12) : 4454 - 4465
  • [7] Exploring the Aldol Reaction using Catalytic Antibodies and "On Water" Organocatalysts from QM/MM Calculations
    Armacost, Kira
    Acevedo, Orlando
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2014, 136 (01) : 147 - 156
  • [8] Examining binding and reaction mechanisms of hydroxyurea as a biological nitric oxide donor using QM/MM reaction path methods
    Vankayala, Sai L.
    Hargis, Jacqueline C.
    Kearns, Fiona
    Woodcock, Henry L.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2014, 247
  • [9] COMP 352-Examining reaction free energies using QM/MM methods with chain of states methods or with vibrational subsystem analysis
    Brooks, Bernard R.
    Woodcock, H. Lee, III
    Hodoscek, Milan
    Zheng, Wenjun
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2008, 236
  • [10] A comparative QM/MM simulation study of the reaction mechanisms of human and Plasmodium falciparum HG(X) PRTases
    Thomas, Aline
    Field, Martin J.
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2006, 128 (31) : 10096 - 10102
123