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Dynamics of Electron and Proton Transfer Chemistry in Copper and Hybrid Copper-Haem Enzymes

Dynamics of Electron and Proton Transfer Chemistry in Copper and Hybrid Copper-Haem Enzymes
铜和杂化铜血红素酶中电子和质子转移化学的动力学
批准号：
BB/M022390/1
负责人：
Thomas Keal
金额：
$5.04万
依托单位：
Science and Technology Facilities Council
依托单位国家：
英国
项目类别：
Research Grant
财政年份：
2015
资助国家：
英国
项目状态：
已结题
起止时间：
2015 至 --
来源：
https://gtr.ukri.org/projects?ref=BB%2FM022390%2F1
关键词：
DynamicsElectronProtonTransferChemistry

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英文摘要
Abstracts are not currently available in GtR for all funded research. This is normally because the abstract was not required at the time of proposal submission, but may be because it included sensitive information such as personal details.
期刊论文(6)
专著(0)
科研奖励(0)
会议论文
A QM/MM Study of Nitrite Binding Modes in a Three-Domain Heme-Cu Nitrite Reductase.
DOI： 10.3390/molecules23112997
发表时间： 2018-11-16
期刊： Molecules (Basel, Switzerland)
影响因子： --
作者： [Sen K, Hough MA, Strange RW, Yong CW, Keal TW]
通讯作者： Keal TW
Distinguishing Nitro vs Nitrito Coordination in Cytochrome c' Using Vibrational Spectroscopy and Density Functional Theory.
DOI： 10.1021/acs.inorgchem.7b01945
发表时间： 2017-11-06
期刊： Inorganic chemistry
影响因子： 4.6
作者： [Nilsson ZN, Mandella BL, Sen K, Kekilli D, Hough MA, Moënne-Loccoz P, Strange RW, Andrew CR]
通讯作者： Andrew CR
Computational infrared and Raman spectra by hybrid QM/MM techniques: a study on molecular and catalytic material systems.
DOI： 10.1098/rsta.2022.0234
发表时间： 2023-07-10
期刊： PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES
影响因子： 5
作者： [Guan, Jingcheng, Lu, You, Sen, Kakali, Nasir, Jamal Abdul, Desmoutier, Alec W. W., Hou, Qing, Zhang, Xingfan, Logsdail, Andrew J. J., Dutta, Gargi, Beale, Andrew M. M., Strange, Richard W. W., Yong, Chin, Sherwood, Paul, Senn, Hans M. M., Catlow, C. Richard A., Keal, Thomas W. W., Sokol, Alexey A. A.]
通讯作者： Sokol, Alexey A. A.
Multiscale QM/MM modelling of catalytic systems with ChemShell
DOI： 10.1039/d3cp00648d
发表时间： 2023-04-20
期刊： PHYSICAL CHEMISTRY CHEMICAL PHYSICS
影响因子： 3.3
作者： [Lu，You, Sen，Kakali, Keal，Thomas W.]
通讯作者： Keal，Thomas W.
共 6 条
    BEORHN: Bacterial Enzymatic Oxidation of Reactive Hydroxylamine in Nitrification via Combined Structural Biology and Molecular Simulation
    Predictive multiscale free energy simulations of hybrid transition metal catalysts
    Transition metal controlled nitrogen chemistry in zeolite and protein environments using a unified quantum embedding model
    国内基金
    海外基金
    Muon--electron转换过程的实验研究