Johan Åqvist

Publication Activity (10 Years)

Years Active: 1986-2021
Publications (10 Years): 3

Top Topics

Protein Folding

Top Venues

PLoS Comput. Biol.

J. Comput. Chem.

J. Cheminformatics

Publications

Willem Jespers, Laura H. Heitman, Adriaan P. IJzerman, Eddy Sotelo, Gerard J. P. van Westen, Johan Åqvist, Hugo Gutiérrez-de-Terán
Deciphering conformational selectivity in the A2A adenosine G protein-coupled receptor by free energy simulations. PLoS Comput. Biol. 17 (11) (2021)
Willem Jespers, Mauricio Esguerra, Johan Åqvist, Hugo Gutiérrez-de-Terán
QligFEP: an automated workflow for small molecule free energy calculations in Q. J. Cheminformatics 11 (1) (2019)
Paul Bauer, Alexandre Barrozo, Miha Purg, Beat Anton Amrein, Mauricio Esguerra, Philippe Barrie Wilson, Dan Thomas Major, Johan Åqvist, Shina Caroline Lynn Kamerlin
Q6: A comprehensive toolkit for empirical valence bond and related free energy calculations. SoftwareX 7 (2018)
Geir Villy Isaksen, Johan Åqvist, Bjørn Olav Brandsdal
Protein Surface Softness Is the Origin of Enzyme Cold-Adaptation of Trypsin. PLoS Comput. Biol. 10 (8) (2014)
Yasmin Shamsudin Khan, Hugo Gutiérrez-de-Terán, Lars Boukharta, Johan Åqvist
Toward an Optimal Docking and Free Energy Calculation Scheme in Ligand Design with Application to COX-1 Inhibitors. J. Chem. Inf. Model. 54 (5) (2014)
Lars Boukharta, Hugo Gutiérrez-de-Terán, Johan Åqvist
Computational Prediction of Alanine Scanning and Ligand Binding Energetics in G-Protein Coupled Receptors. PLoS Comput. Biol. 10 (4) (2014)
Sushil Kumar Mishra, Johan Sund, Johan Åqvist, Jaroslav Koca
Computational prediction of monosaccharide binding free energies to lectins with linear interaction energy models. J. Comput. Chem. 33 (29) (2012)
Lucía Díaz, Jordi Bujons, Antonio Delgado, Hugo Gutiérrez-de-Terán, Johan Åqvist
Computational Prediction of Structure-Activity Relationships for the Binding of Aminocyclitols to β-Glucocerebrosidase. J. Chem. Inf. Model. 51 (3) (2011)
Martin Almlöf, Bjørn Olav Brandsdal, Johan Åqvist
Binding affinity prediction with different force fields: Examination of the linear interaction energy method. J. Comput. Chem. 25 (10) (2004)
Tomas Hansson, John Marelius, Johan Åqvist
Ligand binding affinity prediction by linear interaction energy methods. J. Comput. Aided Mol. Des. 12 (1) (1998)
John Marelius, Malin Graffner-Nordberg, Tomas Hansson, Anders Hallberg, Johan Åqvist
Computation of affinity and selectivity: Binding of 2, 4-diaminopteridine and 2, 4-diaminoquinazoline inhibitors to dihydrofolate reductases. J. Comput. Aided Mol. Des. 12 (2) (1998)
Johan Åqvist
Calculation of absolute binding free energies for charged ligands and effects of long-range electrostatic interactions. J. Comput. Chem. 17 (14) (1996)
Johan Åqvist
A simple way to calculate the axis of an -helix. Comput. Chem. 10 (2) (1986)