Wednesday, February 27, 2013

Revised Manuscript: Mapping Enzymatic Catalysis using the Effective Fragment Molecular Orbital Method: Towards all ab initio Biochemistry

+Casper Steinmann's latest paper, which was submitted to PLoS ONE in December has been revised and resubmitted. Grab the latest version of the manuscript at arXiv.

So the response was somewhat late - the deadline is tomorrow - but a Ph.D.-defence came in the way. Luckily I only had to do one of those.

Regarding the revised manuscript: We ended up doing single point energies using both B3LYP and MP2 and the cc-PVTZ and cc-pVQZ basis sets on the ONIOM calculations on chorismate if you're interested in suchs details. Especially the latter ones took a while.
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