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Correction: Application of QM/MM and QM methods to investigate histone deacetylase 8
Duangkamol
Gleeson
a and
M. Paul
Gleeson
*b
aDepartment of Chemistry, Faculty of Science, King Mongkut's Institute of Technology Ladkrabang, Bangkok 10520, Thailand
bDepartment of Chemistry, Faculty of Science, Kasetsart University, 50 Phaholyothin Rd, Chatuchak, Bangkok 10900, Thailand. E-mail: paul.gleeson@ku.ac.th; Fax: +66 2 5793955; Tel: +66 2 562 5555 extn 2210
First published on 12th August 2015
Abstract
Correction for ‘Application of QM/MM and QM methods to investigate histone deacetylase 8’ by Duangkamol Gleeson et al., Med. Chem. Commun., 2015, 6, 477–485.
The author regrets the following errors:
Fig. 2 (top panel) was incorrectly labelled. The profiles of “Mechanism 1” and “Mechanism 2” were swapped in the centre of the figure. The corrected panel of the figure is shown below.
 | ||
| Fig. 2 | ||
On page 482, column 1, line 36: 4.7 kcal mol−1 should be replaced by 14.7 kcal mol−1.
On page 483, column 1, line 9, the sentence should read: The rate determining barriers for mechanisms 1 and 2 are very similar at 17.9 vs. 19.7 kcal mol−1, with His143 acting as the general base being lower in energy. The QM/MM results were 17.5 vs. 24.1 kcal mol−1, respectively.
On page 483, column 1, line 21 the sentence should read: We find that the rate determining barrier determined from the QM calculations follows the trend: mechanism 4 < mechanism 1 < mechanism 2 < mechanism 3.
The Royal Society of Chemistry apologises for these errors and any consequent inconvenience to authors and readers.
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