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2018
Mark Empirical Valence Bond Simulations of Organophosphate Hydrolysis : Theory and Practice
Purg, Miha and Kamerlin, Shina Caroline Lynn ^LU (2018) In Methods in Enzymology 607. p.3-51
- Chapter in Book/Report/Conference proceeding › Book chapter
Mark The evolution of multiple active site configurations in a designed enzyme
Hong, Nan-Sook ; Petrović, Dušan ; Lee, Richmond ; Gryn'ova, Ganna ; Purg, Miha ; Saunders, Jake ; Bauer, Paul ; Carr, Paul D ; Lin, Ching-Yeh and Mabbitt, Peter D , et al. (2018) In Nature Communications 9(1).
- Contribution to journal › Article
2017
Mark Similar Active Sites and Mechanisms Do Not Lead to Cross-Promiscuity in Organophosphate Hydrolysis : Implications for Biotherapeutic Engineering
Purg, Miha ; Elias, Mikael and Kamerlin, Shina Caroline Lynn ^LU (2017) In Journal of the American Chemical Society 139(48). p.17533-17546
- Contribution to journal › Article
Mark Capturing the Role of Explicit Solvent in the Dimerization of Ru^V(bda) Water Oxidation Catalysts
Zhan, Shaoqi ; Mårtensson, Daniel ; Purg, Miha ; Kamerlin, Shina C L ^LU and Ahlquist, Mårten S G (2017) In Angewandte Chemie (International edition) 56(24). p.6962-6965
- Contribution to journal › Article
Mark CADEE : Computer-Aided Directed Evolution of Enzymes
Amrein, Beat Anton ; Steffen-Munsberg, Fabian ; Szeler, Ireneusz ; Purg, Miha ; Kulkarni, Yashraj and Kamerlin, Shina Caroline Lynn ^LU (2017) In IUCrJ 4(Pt 1). p.50-64
- Contribution to journal › Article
2016
Mark Probing the mechanisms for the selectivity and promiscuity of methyl parathion hydrolase
Purg, Miha ; Pabis, Anna ; Baier, Florian ; Tokuriki, Nobuhiko ; Jackson, Colin and Kamerlin, Shina Caroline Lynn ^LU (2016) In Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Science 374(2080).
- Contribution to journal › Article
2014
Mark Empirical valence bond simulations of the hydride transfer step in the monoamine oxidase B catalyzed metabolism of dopamine
Repič, Matej ; Vianello, Robert ; Purg, Miha ; Duarte, Fernanda ; Bauer, Paul ; Kamerlin, Shina C L ^LU and Mavri, Janez (2014) In Proteins 82(12). p.55-3347
- Contribution to journal › Article
Mark Force field independent metal parameters using a nonbonded dummy model
Duarte, Fernanda ; Bauer, Paul ; Barrozo, Alexandre ; Amrein, Beat Anton ; Purg, Miha ; Åqvist, Johan and Kamerlin, Shina Caroline Lynn ^LU (2014) In The Journal of Physical Chemistry Part B 118(16). p.62-4351
- Contribution to journal › Article