Johan Åqvist

发表

Brandförlopp - Lätta stommar

Johan Åqvist, 1998 .

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

Mauricio Esguerra, Shina Caroline Lynn Kamerlin, Philippe B. Wilson, 2018, SoftwareX.

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

Mauricio Esguerra, Hugo Gutiérrez-de-Terán, Willem Jespers, 2019, Journal of Cheminformatics.

Principles of stop-codon reading on the ribosome

Johan Åqvist, J. Åqvist, M. Andér, 2010, Nature.

Free energy calculations of A(2A) adenosine receptor mutation effects on agonist binding.

Hugo Gutiérrez-de-Terán, Johan Åqvist, Henrik Keränen, 2015, Chemical communications.

Qgui: A high-throughput interface for automated setup and analysis of free energy calculations and empirical valence bond simulations in biological systems.

Geir Villy Isaksen, Johan Åqvist, Bjørn Olav Brandsdal, 2015, Journal of molecular graphics & modelling.

Simulation of enzyme reactions using valence bond force fields and other hybrid quantum/classical approaches

Arieh Warshel, Johan Åqvist, A. Warshel, 1993 .

Conserved Motifs in Different Classes of GTPases Dictate their Specific Modes of Catalysis

Johan Åqvist, J. Åqvist, S. C. Kamerlin, 2016 .

Corrigendum to “Virtual screening and bioassay study of novel inhibitors for dengue virus mRNA cap (nucleoside-2′O)-methyltransferase” [Bioorg. Med. Chem. 15 (2007) 7795–7802]

Anders Karlén, Bruno Canard, Johan Åqvist, 2008 .

Structural determinants of subtype selectivity and functional activity of angiotensin II receptors.

Jessica Sallander, Hugo Gutiérrez-de-Terán, Anders Hallberg, 2016, Bioorganic & medicinal chemistry letters.

Computer modeling of chemical reactions in enzymes and solutions: A. Warshel (John Wiley amd Sons, New York, 1991)

Johan Åqvist, 1993 .

Comparative Analysis of Putative Agonist‐Binding Modes in the Human A1 Adenosine Receptor

Ferran Sanz, Manuel Pastor, Johan Åqvist, 2004, Chembiochem : a European journal of chemical biology.

pH-sensitivity of the ribosomal peptidyl transfer reaction dependent on the identity of the A-site aminoacyl-tRNA

Magnus Johansson, Måns Ehrenberg, Peter Strazewski, 2010, Proceedings of the National Academy of Sciences.

Effect of Nitrogen Atom Substitution in A3 Adenosine Receptor Binding: N-(4,6-Diarylpyridin-2-yl)acetamides as Potent and Selective Antagonists.

Hugo Gutiérrez-de-Terán, José Brea, Willem Jespers, 2017, Journal of medicinal chemistry.

Structural and Energetic Effects of A2A Adenosine Receptor Mutations on Agonist and Antagonist Binding

Hugo Gutiérrez-de-Terán, Johan Åqvist, Henrik Keränen, 2014, PloS one.

Enzyme surface rigidity tunes the temperature dependence of catalytic rates

Geir Villy Isaksen, Johan Åqvist, Bjørn Olav Brandsdal, 2016, Proceedings of the National Academy of Sciences.

Linear interaction energy: method and applications in drug design.

Hugo Gutiérrez-de-Terán, Johan Åqvist, J. Åqvist, 2012, Methods in molecular biology.

Modelling of ion-ligand interactions in solutions and biomolecules

Johan Åqvist, J. Åqvist, 1992 .

Calculation of Ligand Binding Free Energies from Molecular Dynamics Simulations

John Marelius, Johan Åqvist, J. Åqvist, 1998 .

Folding-Reaction Coupling in a Self-Cleaving Protein.

Johan Åqvist, J. Åqvist, T. Härd, 2012, Journal of chemical theory and computation.

Computational and NMR study of quaternary ammonium ion conformations in solution

Jyoti Chattopadhyaya, Johan Åqvist, Victor B. Luzhkov, 2002 .

Toward a Consensus Model of the hERG Potassium Channel

Gert Vriend, Ulrich Zachariae, Johan Åqvist, 2010, ChemMedChem.