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Our students (denoted by *), faculty and staff are dedicated to research and publish the outcomes as articles in journals. Through this, we've had research findings published, putting our supercomputer on the map. We're proud of our accomplishments and know how much farther we can go. See for yourself the great work being done here.
Contributors: Bresnahan, C. G.*, Reinhardt, C. R.*, Bartholow, T. *, Rumpel, J. P.*, North, M. A.*, and Bhattacharyya, S.
Where it's published: J. Phys. Chem. A 2015, 119, 172-182Abstract: The π-π stacking interaction between lumiflavin and a number of π-electron-rich molecules has been studied by density functional theory using several new-generation density functionals. Six known lumiflavin-aromatic adducts were used and the models were evaluated by comparing the geometry and energetics with experimental results. The study found that dispersion-corrected and hybrid functionals with larger (>50%) Hartree-Fock exchanges produced superior results in modeling thermodynamic characteristics of these complexes. The functional producing the best energetics for these model systems was used to study the stacking interactions of lumiflavin with biologically relevant aromatic groups. Additionally, the reduction of flavin-in the presence of both a hydride donor and a nondonor
Contributors: Reinhardt, C. R.*, Jaglinski, T. C.*, Kastenschmidt, A. M.*, Song, E. H.*, Krause, A. J.*, Gollmar, J. M.*, Meise, K. J.*, Stenerson, Z. S.*, Weibel, T. J.*, Dison, A.*, Finnegan, M. R.*, Griesi, D. S.*, Gross, A. K.*, Heltne, M. D.*, Hughes, T. G.*, Hunt, C. D.*, Jansen, K. A.*, Xiong, A. H.*, Hati, S., and Bhattacharyya, S.
Where it's published: Springer Link
Abstract: The kinetics and equilibrium of the hydride transfer reaction between
lumiflavin and a number of substituted quinones was studied using
density functional theory. The impact of electron withdrawing/donating
substituents on the redox potentials of quinones was studied. In
addition, the role of these substituents on the kinetics of the hydride
transfer reaction with lumiflavin was investigated in detail under the
transition state (TS) theory assumption. The hydride transfer reactions
were found to be more favorable for an electron-withdrawing substituent.
The activation barrier exhibited a quadratic relationship with the
driving force of these reactions as derived under the formalism of
modified Marcus theory. The present study found a significant extent of
electron delocalization in the TS that is stabilized by enhanced
electrostatic, polarization, and exchange interactions. Analysis of
geometry, bond-orders, and energetics revealed a predominant parallel
(Leffler-Hammond) effect on the TS. Closer scrutiny reveals that
electron-withdrawing substituents, although located on the acceptor
ring, reduce the N–H bond order of the donor fragment in the precursor
complex. Carried out in the gas-phase, this is the first ever report of a
theoretical study of flavin's hydride transfer reactions with quinones,
providing an unfiltered view of the electronic effect on the nuclear
reorganization of donor–acceptor complexes.
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