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- 2015
-
Mark
Understanding thio-effects in simple phosphoryl systems : role of solvent effects and nucleophile charge
Carvalho, Alexandra T P ; O'Donoghue, AnnMarie C ; Hodgson, David R W and Kamerlin, Shina C L LU
(2015)
In Organic and Biomolecular Chemistry
13(19).
p.8-5391
- Contribution to journal › Article
-
Mark
Catalytic stimulation by restrained active-site floppiness--the case of high density lipoprotein-bound serum paraoxonase-1
Ben-David, Moshe ; Sussman, Joel L ; Maxwell, Christopher I ; Szeler, Klaudia ; Kamerlin, Shina C L LU
and Tawfik, Dan S
(2015)
In Journal of Molecular Biology
427(6 Pt B).
p.1359-1374
- Contribution to journal › Article
-
Mark
Recent advances in QM/MM free energy calculations using reference potentials
Duarte, Fernanda ; Amrein, Beat A ; Blaha-Nelson, David and Kamerlin, Shina C L LU
(2015)
In Biochimica et Biophysica Acta
1850(5).
p.954-965
- Contribution to journal › Scientific review
-
Mark
Exceptionally large entropy contributions enable the high rates of GTP hydrolysis on the ribosome
- Contribution to journal › Article
- 2014
-
Mark
Charge Dependent Retardation of Amyloid beta Aggregation by Hydrophilic Proteins
- Contribution to journal › Article
-
Mark
β-Mannoside hydrolases from clan A – Structural enzymology, subsite engineering and transglycosylation
(2014)
- Thesis › Doctoral thesis (compilation)
-
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
Concerted or stepwise : how much do free-energy landscapes tell us about the mechanisms of elimination reactions?
Duarte, Fernanda ; Gronert, Scott and Kamerlin, Shina Caroline Lynn LU
(2014)
In The Journal of Organic Chemistry
79(3).
p.8-1280
- Contribution to journal › Article
-
Mark
The alkaline hydrolysis of sulfonate esters : challenges in interpreting experimental and theoretical data
Duarte, Fernanda ; Geng, Ting ; Marloie, Gaël ; Al Hussain, Adel O ; Williams, Nicholas H and Kamerlin, Shina Caroline Lynn LU
(2014)
In The Journal of Organic Chemistry
79(7).
p.28-2816
- Contribution to journal › Article
- 2013
-
Mark
A model-based methodology for the analysis and design of atomic layer deposition processes-Part II: Experimental validation and mechanistic analysis
- Contribution to journal › Article