about
Promiscuity and electrostatic flexibility in the alkaline phosphatase superfamilyRecent advances in QM/MM free energy calculations using reference potentialsCatalytic stimulation by restrained active-site floppiness--the case of high density lipoprotein-bound serum paraoxonase-1Conformational diversity and enantioconvergence in potato epoxide hydrolase 1At the dawn of the 21st century: Is dynamics the missing link for understanding enzyme catalysis?Computational protein engineering: bridging the gap between rational design and laboratory evolution.Enzyme millisecond conformational dynamics do not catalyze the chemical step.The alkaline hydrolysis of sulfonate esters: challenges in interpreting experimental and theoretical dataKetosteroid isomerase provides further support for the idea that enzymes work by electrostatic preorganization.Examining the case for the effect of barrier compression on tunneling, vibrationally enhanced catalysis, catalytic entropy and related issuesExamining the promiscuous phosphatase activity of Pseudomonas aeruginosa arylsulfatase: a comparison to analogous phosphatases.On catalytic preorganization in oxyanion holes: highlighting the problems with the gas-phase modeling of oxyanion holes and illustrating the need for complete enzyme models.Force field independent metal parameters using a nonbonded dummy model.Multiscale modeling of biological functions.Resolving apparent conflicts between theoretical and experimental models of phosphate monoester hydrolysisCatalysis by dihydrofolate reductase and other enzymes arises from electrostatic preorganization, not conformational motions.Challenges in computational studies of enzyme structure, function and dynamics.Modeling the mechanisms of biological GTP hydrolysis.Understanding thio-effects in simple phosphoryl systems: role of solvent effects and nucleophile charge.Cooperative Electrostatic Interactions Drive Functional Evolution in the Alkaline Phosphatase Superfamily.Expanding the Catalytic Triad in Epoxide Hydrolases and Related Enzymes.Characterization of Mn(II) ion binding to the amyloid-β peptide in Alzheimer's disease.Promiscuity in the Enzymatic Catalysis of Phosphate and Sulfate Transfer.The Competing Mechanisms of Phosphate Monoester Dianion HydrolysisProbing the mechanisms for the selectivity and promiscuity of methyl parathion hydrolase.Exceptionally large entropy contributions enable the high rates of GTP hydrolysis on the ribosome.Understanding the structural and dynamic consequences of DNA epigenetic modifications: computational insights into cytosine methylation and hydroxymethylationCADEE: Computer-Aided Directed Evolution of Enzymes.Where are the female science professors? A personal perspectiveProgress in ab initio QM/MM free-energy simulations of electrostatic energies in proteins: accelerated QM/MM studies of pKa, redox reactions and solvation free energiesOn unjustifiably misrepresenting the EVB approach while simultaneously adopting itActive Site Hydrophobicity and the Convergent Evolution of Paraoxonase Activity in Structurally Divergent Enzymes: The Case of Serum Paraoxonase 1.Concerted or stepwise: how much do free-energy landscapes tell us about the mechanisms of elimination reactions?Coarse-grained (multiscale) simulations in studies of biophysical and chemical systems.Why nature really chose phosphate.How valence bond theory can help you understand your (bio)chemical reaction.Cellular polyamines promote amyloid-beta (Aβ) peptide fibrillation and modulate the aggregation pathways.Computational Study of the pKa Values of Potential Catalytic Residues in the Active Site of Monoamine Oxidase B.Theoretical modelling of epigenetically modified DNA sequencesDe novo active sites for resurrected Precambrian enzymes.
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description
Professor, Uppsala University
@en
profesor na uniwersytecie w Uppsali
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wetenschapper
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name
Shina Caroline Lynn Kamerlin
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Shina Caroline Lynn Kamerlin
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Shina Caroline Lynn Kamerlin
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Shina Caroline Lynn Kamerlin
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Shina Caroline Lynn Kamerlin
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Shina Caroline Lynn Kamerlin
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type
label
Shina Caroline Lynn Kamerlin
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Shina Caroline Lynn Kamerlin
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Shina Caroline Lynn Kamerlin
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Shina Caroline Lynn Kamerlin
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Shina Caroline Lynn Kamerlin
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Shina Caroline Lynn Kamerlin
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altLabel
Caroline Lynn Kamerlin
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Lynn Kamerlin
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Shina C L Kamerlin
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Shina C. L. Kamerlin
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prefLabel
Shina Caroline Lynn Kamerlin
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Shina Caroline Lynn Kamerlin
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Shina Caroline Lynn Kamerlin
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Shina Caroline Lynn Kamerlin
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Shina Caroline Lynn Kamerlin
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Shina Caroline Lynn Kamerlin
@sl
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