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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. Among authors: purg m. 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.
CADEE: Computer-Aided Directed Evolution of Enzymes.
Amrein BA, Steffen-Munsberg F, Szeler I, Purg M, Kulkarni Y, Kamerlin SC. Amrein BA, et al. Among authors: purg m. IUCrJ. 2017 Jan 1;4(Pt 1):50-64. doi: 10.1107/S2052252516018017. eCollection 2017 Jan 1. IUCrJ. 2017. PMID: 28250941 Free PMC article.
The evolution of multiple active site configurations in a designed enzyme.
Hong NS, Petrović D, Lee R, Gryn'ova G, Purg M, Saunders J, Bauer P, Carr PD, Lin CY, Mabbitt PD, Zhang W, Altamore T, Easton C, Coote ML, Kamerlin SCL, Jackson CJ. Hong NS, et al. Among authors: purg m. Nat Commun. 2018 Sep 25;9(1):3900. doi: 10.1038/s41467-018-06305-y. Nat Commun. 2018. PMID: 30254369 Free PMC article.
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