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- 2009
-
Mark
Enzyme millisecond conformational dynamics do not catalyze the chemical step
Pisliakov, Andrei V ; Cao, Jie ; Kamerlin, Shina C L LU
and Warshel, Arieh
(2009)
In Proceedings of the National Academy of Sciences of the United States of America
106(41).
p.64-17359
- Contribution to journal › Article
-
Mark
A computational study of the hydrolysis of dGTP analogues with halomethylene-modified leaving groups in solution : implications for the mechanism of DNA polymerases
Kamerlin, Shina C L LU
; McKenna, Charles E
; Goodman, Myron F
and Warshel, A
(2009)
In Biochemistry
48(25).
p.71-5963
- Contribution to journal › Article
-
Mark
Progress in ab initio QM/MM free-energy simulations of electrostatic energies in proteins : accelerated QM/MM studies of pKa, redox reactions and solvation free energies
Kamerlin, Shina C L LU
; Haranczyk, Maciej
and Warshel, Arieh
(2009)
In The Journal of Physical Chemistry Part B
113(5).
p.72-1253
- Contribution to journal › Scientific review
- 2008
-
Mark
Associative versus dissociative mechanisms of phosphate monoester hydrolysis : on the interpretation of activation entropies
- Contribution to journal › Article
-
Mark
On the interpretation of the observed linear free energy relationship in phosphate hydrolysis : a thorough computational study of phosphate diester hydrolysis in solution
- Contribution to journal › Article
-
Mark
Dineopentyl phosphate hydrolysis : evidence for stepwise water attack
Kamerlin, Shina C L LU
; Williams, Nicholas H
and Warshel, Arieh
(2008)
In The Journal of Organic Chemistry
73(18).
p.9-6960
- Contribution to journal › Article
- 2007
-
Mark
The role of metal ions in phosphate ester hydrolysis
Kamerlin, Shina C L LU
and Wilkie, John
(2007)
In Organic and Biomolecular Chemistry
5(13).
p.108-2098
- Contribution to journal › Article
-
Mark
A molecular dynamics study of WPD-loop flexibility in PTP1B
Kamerlin, Shina Caroline Lynn LU
; Rucker, Robert
and Boresch, Stefan
(2007)
In Biochemical and Biophysical Research Communications
356(4).
p.6-1011
- Contribution to journal › Article
- 2006
-
Mark
A targeted molecular dynamics study of WPD loop movement in PTP1B
Kamerlin, Shina Caroline Lynn LU
; Rucker, Robert
and Boresch, Stefan
(2006)
In Biochemical and Biophysical Research Communications
345(3).
p.6-1161
- Contribution to journal › Article