Cytochrome P450 compound I in the plane wave pseudopotential framework: GGA electronic and geometric structure of thiolate-ligated iron(IV)-oxo porphyrin
出版年份 2013 全文链接
标题
Cytochrome P450 compound I in the plane wave pseudopotential framework: GGA electronic and geometric structure of thiolate-ligated iron(IV)-oxo porphyrin
作者
关键词
-
出版物
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 34, Issue 19, Pages 1647-1660
出版商
Wiley
发表日期
2013-05-14
DOI
10.1002/jcc.23311
参考文献
相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。- Coupled Electron Transfer and Proton Hopping in the Final Step of CYP19-Catalyzed Androgen Aromatization
- (2012) Kakali Sen et al. BIOCHEMISTRY
- A GGA+U approach to effective electronic correlations in thiolate-ligated iron-oxo (IV) porphyrin
- (2012) Justin E. Elenewski et al. JOURNAL OF CHEMICAL PHYSICS
- Oxygen Binding to Catalase-Peroxidase
- (2011) Pietro Vidossich et al. Journal of Physical Chemistry Letters
- Multiple Low-Lying States for Compound I of P450camand Chloroperoxidase Revealed from Multireference Ab Initio QM/MM Calculations
- (2010) Hui Chen et al. Journal of Chemical Theory and Computation
- Halide Ligated Iron Porphines: A DFT+Uand UB3LYP Study
- (2010) Pooja M. Panchmatia et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Peroxo−Iron Mediated Deformylation in Sterol 14α-Demethylase Catalysis
- (2010) Kakali Sen et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Cytochrome P450 Compound I: Capture, Characterization, and C-H Bond Activation Kinetics
- (2010) J. Rittle et al. SCIENCE
- P450 Enzymes: Their Structure, Reactivity, and Selectivity—Modeled by QM/MM Calculations
- (2009) Sason Shaik et al. CHEMICAL REVIEWS
- Molecular Oxygen Activation and Proton Transfer Mechanisms in Lanosterol 14α-Demethylase Catalysis
- (2009) Kakali Sen et al. JOURNAL OF PHYSICAL CHEMISTRY B
- QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
- (2009) Paolo Giannozzi et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- A grid-based Bader analysis algorithm without lattice bias
- (2009) W Tang et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- The Molecular Mechanism of the Catalase Reaction
- (2009) Mercedes Alfonso-Prieto et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Many-body electronic structure and Kondo properties of cobalt-porphyrin molecules
- (2009) Luis G. G. V. Dias da Silva et al. PHYSICAL REVIEW B
- Density functional theory study of the iron-based porphyrin haem(b) on the Si(111):H surface
- (2009) Alex M. P. Sena et al. PHYSICAL REVIEW B
- Electronic State of the Molecular Oxygen Released by Catalase†
- (2008) Mercedes Alfonso-Prieto et al. JOURNAL OF PHYSICAL CHEMISTRY A
- GGA+U modeling of structural, electronic, and magnetic properties of iron porphyrin-type molecules
- (2007) Pooja M. Panchmatia et al. CHEMICAL PHYSICS
Discover Peeref hubs
Discuss science. Find collaborators. Network.
Join a conversationBecome a Peeref-certified reviewer
The Peeref Institute provides free reviewer training that teaches the core competencies of the academic peer review process.
Get Started