WFRF:(Gioia Luca De)
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LIBRIS Formathandbok (Information om MARC21)
| Fältnamn | Indikatorer | Metadata |
|---|---|---|
| 000 | 03875naa a2200421 4500 | |
| 001 | oai:lup.lub.lu.se:8db8c856-5a89-4d49-9b30-1fa34bc031e5 | |
| 003 | SwePub | |
| 008 | 160401s2011 | |||||||||||000 ||eng| | |
| 024 | 7 | a https://lup.lub.lu.se/record/21794332 URI |
| 024 | 7 | a https://doi.org/10.1002/qua.228492 DOI |
| 040 | a (SwePub)lu | |
| 041 | a engb eng | |
| 042 | 9 SwePub | |
| 072 | 7 | a art2 swepub-publicationtype |
| 072 | 7 | a ref2 swepub-contenttype |
| 100 | 1 | a Greco, Claudio4 aut |
| 245 | 1 0 | a Fast Generation of Broken-Symmetry States in a Large System Including Multiple Iron-Sulfur Assemblies: Investigation of QM/MM Energies, Clusters Charges, and Spin Populations |
| 264 | c 2010-10-06 | |
| 264 | 1 | b Wiley,c 2011 |
| 338 | a electronic2 rdacarrier | |
| 520 | a A density functional theory study is presented regarding the energetics and the Mulliken population analyses of a quantum mechanical/molecular mechanical (QM/MM) system including multiple iron-sulfur clusters in the QM region. The [FeFe]-hydrogenase from Desulfovibrio desulfuricans was studied, and both the active site (an Fe6S6 assembly generally referred to as the H-cluster) and an ancillary Fe4S4 site were treated at the BP86-RI/TZVP level. The antiferromagnetic coupling that characterizes both sites was modeled using the broken-symmetry (BS) approach. For such a QM system, 36 different BS couplings can be defined, depending on the localization of spin excess on the various spin centers. All the BS states were obtained by means of an effective and simple method for spin localization, that is here described and compared with more sophisticated approaches already available in literature. The variation of the QM/MM energy among the various geometry-optimized protein models was found to be less than 25 kJ mol(-1). This energy variation almost doubles if no geometry optimization is performed. A detailed analysis of the additive nature of these variations in QM/MM energy is reported. The Mulliken charges show very small variations among the 36 BS states, whereas the Mulliken spin populations were found to be somewhat more variable. The relevance of such variations is discussed in light of the available Mossbauer and Electron Paramagnetic Resonance (EPR) spectroscopic data for the enzyme. Finally, the influence of the basis set on the spin populations, charges, and structural parameters of the models was investigated, by means of QM/MM computations on the same system at the BP86-RI/SVP level. (C) 2010 Wiley Periodicals, Inc. Int J Quantum Chem 111: 3949-3960, 2011 | |
| 650 | 7 | a NATURVETENSKAPx Kemix Teoretisk kemi0 (SwePub)104072 hsv//swe |
| 650 | 7 | a NATURAL SCIENCESx Chemical Sciencesx Theoretical Chemistry0 (SwePub)104072 hsv//eng |
| 653 | a metalloproteins | |
| 653 | a broken-symmetry approach | |
| 653 | a antiferromagnetic coupling | |
| 653 | a QM/MM | |
| 653 | a iron-sulfur clusters | |
| 700 | 1 | a Fantucci, Piercarlo4 aut |
| 700 | 1 | a Ryde, Ulfu Lund University,Lunds universitet,Beräkningskemi,Enheten för fysikalisk och teoretisk kemi,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Computational Chemistry,Physical and theoretical chemistry,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH4 aut0 (Swepub:lu)teok-ury |
| 700 | 1 | a de Gioia, Luca4 aut |
| 710 | 2 | a Beräkningskemib Enheten för fysikalisk och teoretisk kemi4 org |
| 773 | 0 | t International Journal of Quantum Chemistryd : Wileyg 111:14, s. 3949-3960q 111:14<3949-3960x 0020-7608 |
| 856 | 4 | u https://portal.research.lu.se/files/2275374/2339596.pdfx primaryx freey FULLTEXT |
| 856 | 4 | u http://dx.doi.org/10.1002/qua.22849y FULLTEXT |
| 856 | 4 | u https://lup.lub.lu.se/search/files/2275374/2339596.pdf |
| 856 | 4 8 | u https://lup.lub.lu.se/record/2179433 |
| 856 | 4 8 | u https://doi.org/10.1002/qua.22849 |
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