Evidence map›Paper›PMID 27491848›Full record

ArticleJournal of molecular modeling2016

Insight into the kinetics and thermodynamics of the hydride transfer reactions between quinones and lumiflavin: a density functional theory study.

Clorice R Reinhardt, Tanner C Jaglinski, Ashly M Kastenschmidt, Eun H Song, Adam K Gross, Alyssa J Krause, Jonathan M Gollmar, Kristin J Meise, Zachary S Stenerson, Tyler J Weibel and 10 more

Abstract read
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In one paragraph

Article in Journal of molecular modeling, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.

0numbers the graph read from it
0cells of the map it votes in
3citing papers in PubMed
–field-weighted citation impact
1 · What the graph read from it

What it found

Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.

The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.

2 · The registry

The trial behind it

Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.

Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.

3 · Its place in the literature

Who cites it

3 citing papers in PubMed.

  1. Review
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  3. Article
4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

20 authors.

Clorice R ReinhardtDepartment of Chemistry, University of Wisconsin-Eau Claire, Eau Claire, WI, 54702, USA.
Tanner C JaglinskiDepartment of Chemistry, University of Wisconsin-Eau Claire, Eau Claire, WI, 54702, USA.
Ashly M KastenschmidtDepartment of Chemistry, University of Wisconsin-Eau Claire, Eau Claire, WI, 54702, USA.
Eun H SongDepartment of Chemistry, University of Wisconsin-Eau Claire, Eau Claire, WI, 54702, USA.
Adam K GrossDepartment of Chemistry, University of Wisconsin-Eau Claire, Eau Claire, WI, 54702, USA.
Alyssa J KrauseDepartment of Chemistry, University of Wisconsin-Eau Claire, Eau Claire, WI, 54702, USA.
Jonathan M GollmarDepartment of Chemistry, University of Wisconsin-Eau Claire, Eau Claire, WI, 54702, USA.
Kristin J MeiseDepartment of Chemistry, University of Wisconsin-Eau Claire, Eau Claire, WI, 54702, USA.
Zachary S StenersonDepartment of Chemistry, University of Wisconsin-Eau Claire, Eau Claire, WI, 54702, USA.
Tyler J WeibelDepartment of Chemistry, University of Wisconsin-Eau Claire, Eau Claire, WI, 54702, USA.
Andrew DisonDepartment of Chemistry, University of Wisconsin-Eau Claire, Eau Claire, WI, 54702, USA.
Mackenzie R FinneganDepartment of Chemistry, University of Wisconsin-Eau Claire, Eau Claire, WI, 54702, USA.
Daniel S GriesiDepartment of Chemistry, University of Wisconsin-Eau Claire, Eau Claire, WI, 54702, USA.
Michael D HeltneDepartment of Chemistry, University of Wisconsin-Eau Claire, Eau Claire, WI, 54702, USA.
Tom G HughesDepartment of Chemistry, University of Wisconsin-Eau Claire, Eau Claire, WI, 54702, USA.
Connor D HuntDepartment of Chemistry, University of Wisconsin-Eau Claire, Eau Claire, WI, 54702, USA.
Kayla A JansenDepartment of Chemistry, University of Wisconsin-Eau Claire, Eau Claire, WI, 54702, USA.
Adam H XiongDepartment of Chemistry, University of Wisconsin-Eau Claire, Eau Claire, WI, 54702, USA.
Sanchita HatiDepartment of Chemistry, University of Wisconsin-Eau Claire, Eau Claire, WI, 54702, USA.
Sudeep BhattacharyyaDepartment of Chemistry, University of Wisconsin-Eau Claire, Eau Claire, WI, 54702, USA. bhattas@uwec.edu.

Funding

Exploring the Dynamics of Prolyl-tRNA Synthetases: Towards Developing a Screening Method for Species-Specific InhibitorsR15GM117510 · NIGMS · UNIVERSITY OF WISCONSIN EAU CLAIRE · PI BHATTACHARYAY, SUDEEP, HATI, SANCHITA · 2016 to 2023
$878k
NIGMS NIH HHS R15 GM117510
6 · The paper itself

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.

Indexed as

Density functional theoryDispersion correctionsDispersion forcesFlavinFlavoenzymesGibbs’ free energy calculationsMarcus theoryQuantum chemical studiesQuinonesRedox reactionsReorganization energyπ–π stacking interactions

Identifiers

PMID27491848

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.