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- 2015
-
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
Zero-dimensional modeling of NOx formation with least squares interpolation
Muric, Kenan ; Stenlaas, Ola and Tunestål, Per LU
(2014)
In International Journal of Engine Research
15(8).
p.944-953
- 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
- 2013
-
Mark
Thermodynamically based fictitious crack/interface model for general normal and shear loading
Ottosen, Niels Saabye LU and Ristinmaa, Matti LU
(2013)
In International Journal of Solids and Structures
50(22-23).
p.3555-3561
- Contribution to journal › Article
-
Mark
Recognition of mono-ADP-ribosylated ARTD10 substrates by ARTD8 macrodomains
- Contribution to journal › Article
- 2011
-
Mark
Paradynamics : an effective and reliable model for ab initio QM/MM free-energy calculations and related tasks
Plotnikov, Nikolay V ; Kamerlin, Shina C L LU
and Warshel, Arieh
(2011)
In The Journal of Physical Chemistry Part B
115(24).
p.62-7950
- Contribution to journal › Article
-
Mark
The effect of leaving group on mechanistic preference in phosphate monoester hydrolysis
Kamerlin, Shina C L LU
and Wilkie, John
(2011)
In Organic and Biomolecular Chemistry
9(15).
p.406-5394
- Contribution to journal › Article
-
Mark
Multiscale modeling of biological functions
Kamerlin, Shina Caroline Lynn LU
and Warshel, Arieh
(2011)
In Physical chemistry chemical physics : PCCP
13(22).
p.11-10401
- Contribution to journal › Scientific review
-
Mark
Hydrogen production by thermophilic fermentation
van Niel, Ed LU
; Willquist, Karin
LU
; Zeidan, Ahmad
LU
; de Vrije, Truus
; Mars, Astrid
and Claassen, Pieternel
(2011)
p.137-159
- Chapter in Book/Report/Conference proceeding › Book chapter
- 2010
-
Mark
Examining the case for the effect of barrier compression on tunneling, vibrationally enhanced catalysis, catalytic entropy and related issues
Kamerlin, Shina Caroline Lynn LU
; Mavri, Janez
and Warshel, A
(2010)
In FEBS Letters
584(13).
p.66-2759
- Contribution to journal › Scientific review