Duarte F - Search Results

1

Cooperative Electrostatic Interactions Drive Functional Evolution in the Alkaline Phosphatase Superfamily.

Barrozo A, Duarte F, Bauer P, Carvalho AT, Kamerlin SC. Barrozo A, et al. Among authors: duarte f. J Am Chem Soc. 2015 Jul 22;137(28):9061-76. doi: 10.1021/jacs.5b03945. Epub 2015 Jul 10. J Am Chem Soc. 2015. PMID: 26091851 Free PMC article.

2

Modeling catalytic promiscuity in the alkaline phosphatase superfamily.

Duarte F, Amrein BA, Kamerlin SC. Duarte F, et al. Phys Chem Chem Phys. 2013 Jul 21;15(27):11160-77. doi: 10.1039/c3cp51179k. Epub 2013 Jun 3. Phys Chem Chem Phys. 2013. PMID: 23728154 Free PMC article.

3

Force field independent metal parameters using a nonbonded dummy model.

Duarte F, Bauer P, Barrozo A, Amrein BA, Purg M, Aqvist J, Kamerlin SC. Duarte F, et al. J Phys Chem B. 2014 Apr 24;118(16):4351-62. doi: 10.1021/jp501737x. Epub 2014 Apr 15. J Phys Chem B. 2014. PMID: 24670003 Free PMC article.

4

Recent advances in QM/MM free energy calculations using reference potentials.

Duarte F, Amrein BA, Blaha-Nelson D, Kamerlin SCL. Duarte F, et al. Biochim Biophys Acta. 2015 May;1850(5):954-965. doi: 10.1016/j.bbagen.2014.07.008. Epub 2014 Jul 16. Biochim Biophys Acta. 2015. PMID: 25038480 Free PMC article. Review.

5

Empirical valence bond simulations of the hydride transfer step in the monoamine oxidase B catalyzed metabolism of dopamine.

Repič M, Vianello R, Purg M, Duarte F, Bauer P, Kamerlin SC, Mavri J. Repič M, et al. Among authors: duarte f. Proteins. 2014 Dec;82(12):3347-55. doi: 10.1002/prot.24690. Epub 2014 Nov 11. Proteins. 2014. PMID: 25220264

6

Resolving apparent conflicts between theoretical and experimental models of phosphate monoester hydrolysis.

Duarte F, Åqvist J, Williams NH, Kamerlin SC. Duarte F, et al. J Am Chem Soc. 2015 Jan 28;137(3):1081-93. doi: 10.1021/ja5082712. Epub 2014 Nov 25. J Am Chem Soc. 2015. PMID: 25423607 Free PMC article.

7

Expanding the Catalytic Triad in Epoxide Hydrolases and Related Enzymes.

Amrein BA, Bauer P, Duarte F, Janfalk Carlsson Å, Naworyta A, Mowbray SL, Widersten M, Kamerlin SC. Amrein BA, et al. Among authors: duarte f. ACS Catal. 2015 Oct 2;5(10):5702-5713. doi: 10.1021/acscatal.5b01639. Epub 2015 Aug 17. ACS Catal. 2015. PMID: 26527505 Free PMC article.

8

Promiscuity in the Enzymatic Catalysis of Phosphate and Sulfate Transfer.

Pabis A, Duarte F, Kamerlin SC. Pabis A, et al. Among authors: duarte f. Biochemistry. 2016 Jun 7;55(22):3061-81. doi: 10.1021/acs.biochem.6b00297. Epub 2016 May 26. Biochemistry. 2016. PMID: 27187273 Free PMC article. Review.

9

The Competing Mechanisms of Phosphate Monoester Dianion Hydrolysis.

Duarte F, Barrozo A, Åqvist J, Williams NH, Kamerlin SC. Duarte F, et al. J Am Chem Soc. 2016 Aug 24;138(33):10664-73. doi: 10.1021/jacs.6b06277. Epub 2016 Aug 15. J Am Chem Soc. 2016. PMID: 27471914 Free PMC article.

10

Evolutionary repurposing of a sulfatase: A new Michaelis complex leads to efficient transition state charge offset.

Miton CM, Jonas S, Fischer G, Duarte F, Mohamed MF, van Loo B, Kintses B, Kamerlin SCL, Tokuriki N, Hyvönen M, Hollfelder F. Miton CM, et al. Among authors: duarte f. Proc Natl Acad Sci U S A. 2018 Jul 31;115(31):E7293-E7302. doi: 10.1073/pnas.1607817115. Epub 2018 Jul 16. Proc Natl Acad Sci U S A. 2018. PMID: 30012610 Free PMC article.

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