Methods Development

List of Publications

Keränen, Gutiérrez-de-Terán H, Åqvist J. (2014) PLoS One. 9, 1-12. "Structural and Energetic Effects of A2A Adenosine Receptor Mutations on Agonist and Antagonist Binding". Open Access.

Shamsudin Khan Y, Gutiérrez-de-Terán H, Boukharta L, Åqvist J. (2014). J Chem Inf Model. 54, 1488-1499. "Toward an Optimal Docking and Free Energy Calculation Scheme in Ligand Design with Application to COX‐1 Inhibitors"

Boukharta L, Gutiérrez-de-Terán H, Åqvist J. (2014) PLoS Comput Biol. 10, 1-11. "Computational prediction of alanine scanning and ligand binding energetics in G-protein coupled receptors". Open Access.

Almlöf, M., Åqvist, J., Smalås, A.O., Brandsdal, B.O. Probing the Effect of Point Mutations at Protein-Protein Interfaces with Free Energy Calculations. Biophys. J.90, 433, (2006)

Carlsson, J., Andér, M., Nervall, M., Åqvist, J. Continuum Solvation Models in the Linear Interaction Energy Method. J. Phys. Chem. B110, 12034, (2006)

Carlsson, J., Åqvist, J. Calculations of Solute and Solvent Entropies from Molecular Dynamics Simulations. Phys. Chem. Chem. Phys.8, 5385, (2006)

Carlsson, J., Åqvist, J. Absolute and Relative Entropies from Computer Simulation with Applications to Ligand Binding. J. Phys. Chem. B109, 6448, (2005)

Almlöf, M., Brandsdal B.O., Åqvist, J. Binding Affinity Prediction with Different Force Fields: Evaluation of the Linear Interaction Energy Method. J. Comput. Chem.25, 1242, (2004)

Åqvist, J., Wennerström, P., Nervall, M., Bjelic, S., Brandsdal, B.O. Molecular Dynamics Simulations of Water and Biomolecules with a Monte Carlo Constant Pressure Algorithm. Chem. Phys. Lett.384, 288, (2004)