Literature DB >> 11749242

Transition-metal systems in biochemistry studied by high-accuracy quantum chemical methods.

P E Siegbahn1, M R Blomberg.   

Abstract

Entities:  

Year:  2000        PMID： 11749242     DOI： 10.1021/cr980390w

Source DB:  PubMed          Journal:  Chem Rev        ISSN： 0009-2665            Impact factor:   60.622


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  49 in total

1.  The effect of protein conformational flexibility on the electronic properties of a chromophore.

Authors:  Riccardo Spezia; Massimiliano Aschi; Alfredo Di Nola; Marilena Di Valentin; Donatella Carbonera; Andrea Amadei
Journal:  Biophys J       Date:  2003-05       Impact factor: 4.033

2.  The catalytic cycle of catechol oxidase.

Authors:  Per E M Siegbahn
Journal:  J Biol Inorg Chem       Date:  2004-06-05       Impact factor: 3.358

3.  A theoretical study of spin states in Ni-S4 complexes and models of the [NiFe] hydrogenase active site.

Authors:  Maurizio Bruschi; Luca De Gioia; Giuseppe Zampella; Markus Reiher; Piercarlo Fantucci; Matthias Stein
Journal:  J Biol Inorg Chem       Date:  2004-09-09       Impact factor: 3.358

4.  The hydrogen catalyst cobaloxime: a multifrequency EPR and DFT study of cobaloxime's electronic structure.

Authors:  Jens Niklas; Kristy L Mardis; Rakhim R Rakhimov; Karen L Mulfort; David M Tiede; Oleg G Poluektov
Journal:  J Phys Chem B       Date:  2012-02-29       Impact factor: 2.991

5.  Prediction of high-valent iron K-edge absorption spectra by time-dependent density functional theory.

Authors:  P Chandrasekaran; S Chantal E Stieber; Terrence J Collins; Lawrence Que; Frank Neese; Serena DeBeer
Journal:  Dalton Trans       Date:  2011-09-29       Impact factor: 4.390

6.  NMR structure determination of proteins supplemented by quantum chemical calculations: detailed structure of the Ca2+ sites in the EGF34 fragment of protein S.

Authors:  Ya-Wen Hsiao; Torbjörn Drakenberg; Ulf Ryde
Journal:  J Biomol NMR       Date:  2005-02       Impact factor: 2.835

7.  Ab initio quantum chemistry: methodology and applications.

Authors:  Richard A Friesner
Journal:  Proc Natl Acad Sci U S A       Date:  2005-05-03       Impact factor: 11.205

8.  A critical evaluation of DFT, including time-dependent DFT, applied to bioinorganic chemistry.

Authors:  Frank Neese
Journal:  J Biol Inorg Chem       Date:  2006-07-05       Impact factor: 3.358

9.  Modulation of the NO trans effect in heme proteins: implications for the activation of soluble guanylate cyclase.

Authors:  Marcelo A Martí; Damián A Scherlis; Fabio A Doctorovich; Pablo Ordejón; Darío A Estrin
Journal:  J Biol Inorg Chem       Date:  2003-03-18       Impact factor: 3.358

10.  The protonation status of compound II in myoglobin, studied by a combination of experimental data and quantum chemical calculations: quantum refinement.

Authors:  Kristina Nilsson; Hans-Petter Hersleth; Thomas H Rod; K Kristoffer Andersson; Ulf Ryde
Journal:  Biophys J       Date:  2004-08-31       Impact factor: 4.033
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