Johan Åqvist

According to our database, Johan Åqvist authored at least 13 papers between 1986 and 2021.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of four.

2021

Deciphering conformational selectivity in the A2A adenosine G protein-coupled receptor by free energy simulations.

Willem Jespers, Laura H. Heitman, Adriaan P. IJzerman, Eddy Sotelo, Gerard J. P. van Westen, Johan Åqvist, Hugo Gutiérrez-de-Terán

PLoS Comput. Biol., 2021

2019

QligFEP: an automated workflow for small molecule free energy calculations in Q.

Willem Jespers, Mauricio Esguerra, Johan Åqvist, Hugo Gutiérrez-de-Terán

J. Cheminformatics, 2019

2018

Q6: A comprehensive toolkit for empirical valence bond and related free energy calculations.

Paul Bauer, Alexandre Barrozo, Miha Purg, Beat Anton Amrein, Mauricio Esguerra, Philippe Barrie Wilson, Dan Thomas Major, Johan Åqvist, Shina Caroline Lynn Kamerlin

SoftwareX, 2018

2014

Protein Surface Softness Is the Origin of Enzyme Cold-Adaptation of Trypsin.

Geir Villy Isaksen, Johan Åqvist, Bjørn Olav Brandsdal

PLoS Comput. Biol., 2014

Computational Prediction of Alanine Scanning and Ligand Binding Energetics in G-Protein Coupled Receptors.

Lars Boukharta, Hugo Gutiérrez-de-Terán, Johan Åqvist

PLoS Comput. Biol., 2014

Toward an Optimal Docking and Free Energy Calculation Scheme in Ligand Design with Application to COX-1 Inhibitors.

Yasmin Shamsudin Khan, Hugo Gutiérrez-de-Terán, Lars Boukharta, Johan Åqvist

J. Chem. Inf. Model., 2014

2012

Computational prediction of monosaccharide binding free energies to lectins with linear interaction energy models.

Sushil Kumar Mishra, Johan Sund, Johan Åqvist, Jaroslav Koca

J. Comput. Chem., 2012

2011

Computational Prediction of Structure-Activity Relationships for the Binding of Aminocyclitols to β-Glucocerebrosidase.

Lucía Díaz, Jordi Bujons, Antonio Delgado, Hugo Gutiérrez-de-Terán, Johan Åqvist

J. Chem. Inf. Model., 2011

2004

Binding affinity prediction with different force fields: Examination of the linear interaction energy method.

Martin Almlöf, Bjørn Olav Brandsdal, Johan Åqvist

J. Comput. Chem., 2004

1998

Computation of affinity and selectivity: Binding of 2, 4-diaminopteridine and 2, 4-diaminoquinazoline inhibitors to dihydrofolate reductases.

John Marelius, Malin Graffner-Nordberg, Tomas Hansson, Anders Hallberg, Johan Åqvist

J. Comput. Aided Mol. Des., 1998

Ligand binding affinity prediction by linear interaction energy methods.

Tomas Hansson, John Marelius, Johan Åqvist

J. Comput. Aided Mol. Des., 1998

1996

Calculation of absolute binding free energies for charged ligands and effects of long-range electrostatic interactions.

Johan Åqvist

J. Comput. Chem., 1996

1986

A simple way to calculate the axis of an -helix.

Johan Åqvist

Comput. Chem., 1986