Croft AK - Search Results

1

Activation of Glycyl Radical Enzymes─Multiscale Modeling Insights into Catalysis and Radical Control in a Pyruvate Formate-Lyase-Activating Enzyme.

Hanževački M, Croft AK, Jäger CM. Hanževački M, et al. Among authors: croft ak. J Chem Inf Model. 2022 Jul 25;62(14):3401-3414. doi: 10.1021/acs.jcim.2c00362. Epub 2022 Jun 30. J Chem Inf Model. 2022. PMID: 35771966 Free PMC article.

2

Radical Reaction Control in the AdoMet Radical Enzyme CDG Synthase (QueE): Consolidate, Destabilize, Accelerate.

Jäger CM, Croft AK. Jäger CM, et al. Among authors: croft ak. Chemistry. 2017 Jan 18;23(4):953-962. doi: 10.1002/chem.201604719. Epub 2016 Dec 13. Chemistry. 2017. PMID: 27859789 Free PMC article.

3

Improved NOE fitting for flexible molecules based on molecular mechanics data - a case study with S-adenosylmethionine.

Bame J , Hoeck C , Carrington MJ , Butts CP , Jäger CM , Croft AK . Bame J , et al. Among authors: croft ak. Phys Chem Chem Phys. 2018 Mar 14;20(11):7523-7531. doi: 10.1039/c7cp07265a. Phys Chem Chem Phys. 2018. PMID: 29488986 Free article.

4

Revealing solvent-dependent folding behavior of mycolic acids from Mycobacterium tuberculosis by advanced simulation analysis.

Groenewald W, Parra-Cruz RA, Jäger CM, Croft AK. Groenewald W, et al. Among authors: croft ak. J Mol Model. 2019 Feb 14;25(3):68. doi: 10.1007/s00894-019-3943-5. J Mol Model. 2019. PMID: 30762132 Free PMC article.

5

Radical Stabilization Energies for Enzyme Engineering: Tackling the Substrate Scope of the Radical Enzyme QueE.

Suess CJ, Martins FL, Croft AK, Jäger CM. Suess CJ, et al. Among authors: croft ak. J Chem Inf Model. 2019 Dec 23;59(12):5111-5125. doi: 10.1021/acs.jcim.9b00017. Epub 2019 Dec 3. J Chem Inf Model. 2019. PMID: 31730347

6

Controlling the outcome of S_N2 reactions in ionic liquids: from rational data set design to predictive linear regression models.

Schindl A, Hawker RR, Schaffarczyk McHale KS, Liu KT, Morris DC, Hsieh AY, Gilbert A, Prescott SW, Haines RS, Croft AK, Harper JB, Jäger CM. Schindl A, et al. Among authors: croft ak. Phys Chem Chem Phys. 2020 Oct 21;22(40):23009-23018. doi: 10.1039/d0cp04224b. Phys Chem Chem Phys. 2020. PMID: 33043942

7

Effect of Oriented Electric Fields on Biologically Relevant Iron-Sulfur Clusters: Tuning Redox Reactivity for Catalysis.

Gaughan SJH, Hirst JD, Croft AK, Jäger CM. Gaughan SJH, et al. Among authors: croft ak. J Chem Inf Model. 2022 Feb 14;62(3):591-601. doi: 10.1021/acs.jcim.1c00791. Epub 2022 Jan 19. J Chem Inf Model. 2022. PMID: 35045248 Free article.

8

If It Is Hard, It Is Worth Doing: Engineering Radical Enzymes from Anaerobes.

Jäger CM, Croft AK. Jäger CM, et al. Among authors: croft ak. Biochemistry. 2023 Jan 17;62(2):241-252. doi: 10.1021/acs.biochem.2c00376. Epub 2022 Sep 19. Biochemistry. 2023. PMID: 36121716 Free PMC article. Review.

9

Ion-combination specific effects driving the enzymatic activity of halophilic alcohol dehydrogenase 2 from Haloferax volcanii in aqueous ionic liquid solvent mixtures.

Schindl A, Hagen ML, Cooley I, Jäger CM, Warden AC, Zelzer M, Allers T, Croft AK. Schindl A, et al. Among authors: croft ak. RSC Sustain. 2024 Jul 8;2(9):2559-2580. doi: 10.1039/d3su00412k. eCollection 2024 Aug 28. RSC Sustain. 2024. PMID: 39211508 Free PMC article.

10

Developing energy efficient lignin biomass processing - towards understanding mediator behaviour in ionic liquids.

Eshtaya M, Ejigu A, Stephens G, Walsh DA, Chen GZ, Croft AK. Eshtaya M, et al. Among authors: croft ak. Faraday Discuss. 2016 Aug 15;190:127-45. doi: 10.1039/c5fd00226e. Faraday Discuss. 2016. PMID: 27228384

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