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2023
Mark Q-RepEx : A Python pipeline to increase the sampling of empirical valence bond simulations
Brickel, Sebastian ; Demkiv, Andrey O ; Crean, Rory M ; Pinto, Gaspar P and Kamerlin, Shina Caroline Lynn ^LU (2023) In Journal of Molecular Graphics and Modelling 119.
- Contribution to journal › Article
2018
Mark G-score : A function to solve the puzzle of modeling the protonation states of β-secretase binding pocket
Gueto-Tettay, Carlos ^LU ; Martinez-Consuegra, Alejandro ; Pelaez-Bedoya, Luis and Drosos-Ramirez, Juan Carlos (2018) In Journal of Molecular Graphics and Modelling 85. p.1-12
- Contribution to journal › Article
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
2004
Mark The use of a pharmacophore model for identification of novel ligands for the benzodiazepine binding site of the GABA(A) receptor
Kahnberg, Pia ^LU ; Howard, MH ; Liljefors, T ; Nielsen, M ; Nielsen, EO ; Sterner, Olov ^LU and Pettersson, I (2004) In Journal of Molecular Graphics and Modelling 23(3). p.253-261
- Contribution to journal › Article
1987
Mark PEPCRE: an interactive program to create, manipulate and display oligopeptides
v. d. Lieth, C. W. ; Palm, J. ; Sundin, A. ^LU ; Carter, R. E. and Liljefors, T. (1987) In Journal of Molecular Graphics and Modelling 5(3). p.119-125
- Contribution to journal › Article

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