Lynn Kamerlin
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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
Modeling the mechanisms of biological GTP hydrolysis
Carvalho, Alexandra T P ; Szeler, Klaudia ; Vavitsas, Konstantinos ; Åqvist, Johan and Kamerlin, Shina C L LU
(2015)
In Archives of Biochemistry and Biophysics
582.
p.80-90
- Contribution to journal › Scientific review
-
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
The conformation of a catalytic loop is central to GTPase activity on the ribosome
- Contribution to journal › Article
-
Mark
Resolving apparent conflicts between theoretical and experimental models of phosphate monoester hydrolysis
Duarte, Fernanda ; Åqvist, Johan ; Williams, Nicholas H and Kamerlin, Shina C L LU
(2015)
In Journal of the American Chemical Society
137(3).
p.93-1081
- Contribution to journal › Article
-
Mark
How valence bond theory can help you understand your (bio)chemical reaction
Shurki, Avital ; Derat, Etienne ; Barrozo, Alexandre and Kamerlin, Shina Caroline Lynn LU
(2015)
In Chemical Society Reviews
44(5).
p.52-1037
- Contribution to journal › Scientific review
-
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
- 2014
-
Mark
Understanding the structural and dynamic consequences of DNA epigenetic modifications : Computational insights into cytosine methylation and hydroxymethylation
Carvalho, Alexandra T P ; Gouveia, Leonor ; Kanna, Charan Raju ; Wärmländer, Sebastian K T S ; Platts, Jamie A and Kamerlin, Shina Caroline Lynn LU
(2014)
In Epigenetics
9(12).
p.12-1604
- Contribution to journal › Article
-
Mark
Challenges in computational studies of enzyme structure, function and dynamics
Carvalho, Alexandra T P ; Barrozo, Alexandre ; Doron, Dvir ; Kilshtain, Alexandra Vardi ; Major, Dan Thomas and Kamerlin, Shina Caroline Lynn LU
(2014)
In Journal of Molecular Graphics and Modelling
54.
p.62-79
- Contribution to journal › Article
-
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