Monday, January 5, 2015

Planned papers for 2015

Last month I participated in a departmental retreat and one of the things we talked about was planning publications. It never hurts to have a plan (as long as you don't feel you have to follow it slavishly) and the first day at work in 2015 seems like a good time to make plans.

Submitted
1. Søs Torpenholt, Leonardo De Maria, Mats H. M. Olsson, Lars H. Christensen, Michael Skjøt, Peter Westh, Jan H. Jensen and Leila Lo Leggio "Effect of mutations on the thermostability of Aspergillus aculeatus β-1,4-galactanase" Computational and Structural Biotechnology Journal, submitted
2. Lars A. Bratholm, Anders S. Christensen, Thomas Hamelryck, and Jan H. Jensen "Bayesian inference of protein structure from chemical shift data" PeerJ, submitted. Preprint

Probable
3. Automated prediction of the NMR structure of the protein CI-2.
4. Linear scaling HF-3c calculations by interface to FMO2 in GAMESS
5. Thermodynamics of binding. I plan to turn my recent blogposts (with 2 more to come) on this topic into a perspective article.
6. ProCS14. I need to turn this masters thesis into a paper (how will I find the time?).
7. NMR structure of the protein AKMT.
8. Benchmarking of PM6 and DFTB3 for barrier heights computed using enzyme active site models.
9. Predicting binding free energies for CB7
10. Probabilistic treatment of distance restraints in protein structure determination

Maybe, but probably not in 2015.
11. PCM/DFTB3 or PM6 in GAMESS
12. Anharmonic effects on vibrational entropy
13. Prediction of HD-exchange in proteins
14. PELE sampling and enzyme barrier heights



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