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2012
Mark Computational protein engineering : bridging the gap between rational design and laboratory evolution
Barrozo, Alexandre ; Borstnar, Rok ; Marloie, Gaël and Kamerlin, Shina Caroline Lynn ^LU (2012) In International Journal of Molecular Sciences 13(10). p.60-12428
- Contribution to journal › Scientific review
Mark Base-catalyzed dehydration of 3-substituted benzene cis-1,2-dihydrodiols : stabilization of a cyclohexadienide anion intermediate by negative aromatic hyperconjugation
Kudavalli, Jaya Satyanarayana ; Rao, S Nagaraja ; Bean, David E ; Sharma, Narain D ; Boyd, Derek R ; Fowler, Patrick W ; Gronert, Scott ; Kamerlin, Shina Caroline Lynn ^LU ; Keeffe, James R and More O'Ferrall, Rory A (2012) In Journal of the American Chemical Society 134(34). p.69-14056
- Contribution to journal › Article
Mark Computational Study of the pK_a Values of Potential Catalytic Residues in the Active Site of Monoamine Oxidase B
Borštnar, Rok ; Repič, Matej ; Kamerlin, Shina Caroline Lynn ^LU ; Vianello, Robert and Mavri, Janez (2012) In Journal of Chemical Theory and Computation 8(10). p.70-3864
- Contribution to journal › Article
Mark Catalytic promiscuity in Pseudomonas aeruginosa arylsulfatase as an example of chemistry-driven protein evolution
Luo, Jinghui ; van Loo, Bert and Kamerlin, Shina C L ^LU (2012) In FEBS Letters 586(11). p.30-1622
- Contribution to journal › Article
Mark Examining the promiscuous phosphatase activity of Pseudomonas aeruginosa arylsulfatase : a comparison to analogous phosphatases
Luo, Jinghui ; van Loo, Bert and Kamerlin, S C L ^LU (2012) In Proteins 80(4). p.26-1211
- Contribution to journal › Article
2011
Mark Theoretical comparison of p-nitrophenyl phosphate and sulfate hydrolysis in aqueous solution : implications for enzyme-catalyzed sulfuryl transfer
Kamerlin, Shina Caroline Lynn ^LU (2011) In The Journal of Organic Chemistry 76(22). p.38-9228
- Contribution to journal › Article
Mark Catalysis by dihydrofolate reductase and other enzymes arises from electrostatic preorganization, not conformational motions
Adamczyk, Andrew J ; Cao, Jie ; Kamerlin, Shina C L ^LU and Warshel, Arieh (2011) In Proceedings of the National Academy of Sciences of the United States of America 108(34). p.20-14115
- Contribution to journal › Article
Mark Paradynamics : an effective and reliable model for ab initio QM/MM free-energy calculations and related tasks
Plotnikov, Nikolay V ; Kamerlin, Shina C L ^LU and Warshel, Arieh (2011) In The Journal of Physical Chemistry Part B 115(24). p.62-7950
- Contribution to journal › Article
Mark The effect of leaving group on mechanistic preference in phosphate monoester hydrolysis
Kamerlin, Shina C L ^LU and Wilkie, John (2011) In Organic and Biomolecular Chemistry 9(15). p.406-5394
- Contribution to journal › Article
Mark Multiscale modeling of biological functions
Kamerlin, Shina Caroline Lynn ^LU and Warshel, Arieh (2011) In Physical chemistry chemical physics : PCCP 13(22). p.11-10401
- Contribution to journal › Scientific review

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