Kamerlin SCL - Search Results

1

Relative Binding Energies Predict Crystallographic Binding Modes of Ethionamide Booster Lead Compounds.

Tatum NJ, Duarte F, Kamerlin SCL, Pohl E. Tatum NJ, et al. Among authors: kamerlin scl. J Phys Chem Lett. 2019 May 2;10(9):2244-2249. doi: 10.1021/acs.jpclett.9b00741. Epub 2019 Apr 23. J Phys Chem Lett. 2019. PMID: 30965004 Free PMC article.

2

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

Duarte F, Amrein BA, Blaha-Nelson D, Kamerlin SCL. Duarte F, et al. Among authors: kamerlin scl. 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.

3

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. Proteins. 2014 Dec;82(12):3347-55. doi: 10.1002/prot.24690. Epub 2014 Nov 11. Proteins. 2014. PMID: 25220264

4

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.

5

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. 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.

6

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. 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.

7

Promiscuity in the Enzymatic Catalysis of Phosphate and Sulfate Transfer.

Pabis A, Duarte F, Kamerlin SC. Pabis A, et al. 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.

8

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.

9

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: kamerlin scl. 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.

10

Progress in ab initio QM/MM free-energy simulations of electrostatic energies in proteins: accelerated QM/MM studies of pKa, redox reactions and solvation free energies.

Kamerlin SC, Haranczyk M, Warshel A. Kamerlin SC, et al. J Phys Chem B. 2009 Feb 5;113(5):1253-72. doi: 10.1021/jp8071712. J Phys Chem B. 2009. PMID: 19055405 Free PMC article. Review.

Save citations to file

Email citations

Send citations to clipboard

Add to Collections

Add to My Bibliography

Create a file for external citation management software

Your saved search

Your RSS Feed

My NCBI Filters

Text availability

Article attribute

Article type

Publication date

146 results

Search Page