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Conformational preferences of plumbagin with phenyl-1-thioglucoside conjugates in solution and bound to MshB determined by aromatic association.
Carbohydr Res. 2013 Apr 19;371:52-60. doi: 10.1016/j.carres.2013.02.001. Epub 2013 Feb 21.
Carbohydr Res. 2013.
PMID: 23500960
Profiling transition-state configurations on the Trypanosoma cruzi trans-sialidase free-energy reaction surfaces.
Rogers IL, Naidoo KJ.
Rogers IL, et al.
J Phys Chem B. 2015 Jan 22;119(3):1192-201. doi: 10.1021/jp506824r. Epub 2014 Sep 24.
J Phys Chem B. 2015.
PMID: 25205134
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Producing DFT/MM enzyme reaction trajectories from SCC-DFTB/MM driving forces to probe the underlying electronics of a glycosyltransferase reaction.
Rogers IL, Naidoo KJ.
Rogers IL, et al.
J Comput Chem. 2017 Jul 15;38(20):1789-1798. doi: 10.1002/jcc.24820. Epub 2017 May 10.
J Comput Chem. 2017.
PMID: 28488320
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