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- 2014
-
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
-
Mark
Editorial overview : Mechanisms: Chemical and computational probes of biological mechanism
- Contribution to journal › Debate/Note/Editorial
-
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
-
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
Modeling catalytic promiscuity in the alkaline phosphatase superfamily
Duarte, Fernanda ; Amrein, Beat Anton and Kamerlin, Shina Caroline Lynn LU
(2013)
In Physical chemistry chemical physics : PCCP
15(27).
p.77-11160
- Contribution to journal › Article
-
Mark
Energetics of activation of GTP hydrolysis on the ribosome
- Contribution to journal › Article
-
Mark
Cellular polyamines promote amyloid-beta (Aβ) peptide fibrillation and modulate the aggregation pathways
Luo, Jinghui ; Yu, Chien-Hung ; Yu, Huixin ; Borstnar, Rok ; Kamerlin, Shina C L LU
; Gräslund, Astrid
; Abrahams, Jan Pieter
and Wärmländer, Sebastian K T S
(2013)
In ACS Chemical Neuroscience
4(3).
p.62-454
- Contribution to journal › Article
-
Mark
Why nature really chose phosphate
Kamerlin, Shina C L LU
; Sharma, Pankaz K
; Prasad, Ram B
and Warshel, Arieh
(2013)
In Quarterly Reviews of Biophysics
46(1).
p.1-132
- Contribution to journal › Scientific review