scholarly journals Formation and structure of the ferryl [FeO] intermediate in the non-haem iron halogenase SyrB2: classical and QM/MM modelling agree

2017 ◽  
Vol 19 (44) ◽  
pp. 30107-30119 ◽  
Author(s):  
G. Rugg ◽  
H. M. Senn
Keyword(s):  

All O2 activation roads for three substrates and three spin states in SyrB2 lead to the same [FeO] structure.

1999 ◽  
Vol 34 ◽  
pp. 51-69 ◽  
Author(s):  
Issa S. Isaac ◽  
John H. Dawson
Keyword(s):  

1980 ◽  
Vol 41 (C10) ◽  
pp. C10-143-C10-154 ◽  
Author(s):  
A. Faessler

2020 ◽  
Author(s):  
Pierpaolo Morgante ◽  
Roberto Peverati

<div><div><div><p>In this Letter, we introduce a new database called carbon long bond 18 (CLB18), composed of 18 structures with one long C–C bond. We use this new database to evaluate the performance of several low-cost methods commonly used for geometry optimization of medium and large molecules. We found that the long bonds in CLB18 are electronically different from those found in barrier heights databases. We also report the unexpected correlation between the results of CLB18 and those of the energetics of spin states in transition-metal complexes. Given this unique property, CLB18 can be a useful tool for assessing existing electronic structure calculation methods and developing new ones.</p></div></div></div>


2021 ◽  
Vol 103 (10) ◽  
Author(s):  
Tharathep Plienbumrung ◽  
Maria Daghofer ◽  
Andrzej M. Oleś

2021 ◽  
Vol 14 (1) ◽  
Author(s):  
Siddhartha Kundu

Abstract Objective Non-haem iron(II)- and 2-oxoglutarate-dependent dioxygenases (i2OGdd), are a taxonomically and functionally diverse group of enzymes. The active site comprises ferrous iron in a hexa-coordinated distorted octahedron with the apoenzyme, 2-oxoglutarate and a displaceable water molecule. Current information on novel i2OGdd members is sparse and relies on computationally-derived annotation schema. The dissimilar amino acid composition and variable active site geometry thereof, results in differing reaction chemistries amongst i2OGdd members. An additional need of researchers is a curated list of sequences with putative i2OGdd function which can be probed further for empirical data. Results This work reports the implementation of $$Fe\left(2\right)OG$$ F e 2 O G , a web server with dual functionality and an extension of previous work on i2OGdd enzymes $$\left(Fe\left(2\right)OG\equiv \{H2OGpred,DB2OG\}\right)$$ F e 2 O G ≡ { H 2 O G p r e d , D B 2 O G } . $$Fe\left(2\right)OG$$ F e 2 O G , in this form is completely revised, updated (URL, scripts, repository) and will strengthen the knowledge base of investigators on i2OGdd biochemistry and function. $$Fe\left(2\right)OG$$ F e 2 O G , utilizes the superior predictive propensity of HMM-profiles of laboratory validated i2OGdd members to predict probable active site geometries in user-defined protein sequences. $$Fe\left(2\right)OG$$ F e 2 O G , also provides researchers with a pre-compiled list of analyzed and searchable i2OGdd-like sequences, many of which may be clinically relevant. $$Fe(2)OG$$ F e ( 2 ) O G , is freely available (http://204.152.217.16/Fe2OG.html) and supersedes all previous versions, i.e., H2OGpred, DB2OG.


1983 ◽  
Vol 27 (5) ◽  
pp. 2414-2416 ◽  
Author(s):  
W. Bauhoff ◽  
H. Schultheis ◽  
R. Schultheis

Sign in / Sign up

Export Citation Format

Share Document