Johan Åqvist - RankMe

14 papers Journal 14

Year	Rank	Type	Title / Venue / Authors
2026	J	`jnl`	Doing More with Less: Accurate and Scalable Ligand Free Energy Calculations by Focusing on the Binding Site. J. Chem. Inf. Model. David Alencar Araripe, Alejandro Díaz-Holguín, Antti Poso, Gerard J. P. van Westen, Johan Åqvist, Hugo Gutiérrez-de-Terán, Willem Jespers
2021	J	`jnl`	Deciphering conformational selectivity in the A2A adenosine G protein-coupled receptor by free energy simulations. PLoS Comput. Biol. Willem Jespers, Laura H. Heitman, Adriaan P. IJzerman, Eddy Sotelo, Gerard J. P. van Westen, Johan Åqvist, Hugo Gutiérrez-de-Terán
2019	J	`jnl`	QligFEP: an automated workflow for small molecule free energy calculations in Q. J. Cheminformatics Willem Jespers, Mauricio Esguerra, Johan Åqvist, Hugo Gutiérrez-de-Terán
2018	J	`jnl`	Q6: A comprehensive toolkit for empirical valence bond and related free energy calculations. SoftwareX Paul Bauer, Alexandre Barrozo, Miha Purg, Beat Anton Amrein, Mauricio Esguerra, Philippe Barrie Wilson, Dan Thomas Major, Johan Åqvist, Shina Caroline Lynn Kamerlin
2014	J	`jnl`	Computational Prediction of Alanine Scanning and Ligand Binding Energetics in G-Protein Coupled Receptors. PLoS Comput. Biol. Lars Boukharta, Hugo Gutiérrez-de-Terán, Johan Åqvist
2014	J	`jnl`	Protein Surface Softness Is the Origin of Enzyme Cold-Adaptation of Trypsin. PLoS Comput. Biol. Geir Villy Isaksen, Johan Åqvist, Bjørn Olav Brandsdal
2014	J	`jnl`	Toward an Optimal Docking and Free Energy Calculation Scheme in Ligand Design with Application to COX-1 Inhibitors. J. Chem. Inf. Model. Yasmin Shamsudin Khan, Hugo Gutiérrez-de-Terán, Lars Boukharta, Johan Åqvist
2012	J	`jnl`	Computational prediction of monosaccharide binding free energies to lectins with linear interaction energy models. J. Comput. Chem. Sushil Kumar Mishra, Johan Sund, Johan Åqvist, Jaroslav Koca
2011	J	`jnl`	Computational Prediction of Structure-Activity Relationships for the Binding of Aminocyclitols to β-Glucocerebrosidase. J. Chem. Inf. Model. Lucía Díaz, Jordi Bujons, Antonio Delgado, Hugo Gutiérrez-de-Terán, Johan Åqvist
2004	J	`jnl`	Binding affinity prediction with different force fields: Examination of the linear interaction energy method. J. Comput. Chem. Martin Almlöf, Bjørn Olav Brandsdal, Johan Åqvist
1998	J	`jnl`	Computation of affinity and selectivity: Binding of 2, 4-diaminopteridine and 2, 4-diaminoquinazoline inhibitors to dihydrofolate reductases. J. Comput. Aided Mol. Des. John Marelius, Malin Graffner-Nordberg, Tomas Hansson, Anders Hallberg, Johan Åqvist
1998	J	`jnl`	Ligand binding affinity prediction by linear interaction energy methods. J. Comput. Aided Mol. Des. Tomas Hansson, John Marelius, Johan Åqvist
1996	J	`jnl`	Calculation of absolute binding free energies for charged ligands and effects of long-range electrostatic interactions. J. Comput. Chem. Johan Åqvist
1986	J	`jnl`	A simple way to calculate the axis of an -helix. Comput. Chem. Johan Åqvist