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Johan Åqvist

uppsala university

63H-index
260Paper Count
1.6WCitation Count
Published Papers 108
Publication Date
Doing More with Less: Accurate and Scalable Ligand Free Energy Calculations by Focusing on the Binding Site
err2026-02-13
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errOAAI
errDavid Alencar Araripe; Alejandro Díaz-Holguín; Antti Poso; Gerard J. P. van Westen; Johan Åqvist; Hugo Gutiérrez-de-Terán; Willem Jespers
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Accurate predictions of protein mutational effects accelerated with a hybrid-topology free energy protocol
err2025-11-20
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errOAAI
errLucien Koenekoop; Nadine van de Brug; Willem Jespers; Johan Åqvist; Hugo Gutiérrez-de-Terán
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Accurate Computation of Thermodynamic Activation Parameters in the Chorismate Mutase Reaction from Empirical Valence Bond Simulations
err2023-12-19
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errOAAI
errWilkins, Ryan Scott; Lund, Bjarte Aarmo; Isaksen, Geir Villy; Aqvist, Johan; Brandsdal, Bjorn Olav
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Efficient Empirical Valence Bond Simulations with GROMACS
err2023-08-25
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errOAAI
errOanca, Gabriel; van der Ent, Florian; Aqvist, Johan
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Computational design of the temperature optimum of an enzyme reaction
err2023-06-30
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errOAAI
errvan der Ent, Florian; Skagseth, Susann; Lund, Bjarte A.; Socan, Jaka; Griese, Julia J.; Brandsdal, Bjorn O.; Aqvist, Johan
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Structural Basis of Inhibition of Human Insulin-Regulated Aminopeptidase (IRAP) by Benzopyran-Based Inhibitors
err2021-04-01
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errOAAI
errVanga, Sudarsana Reddy; Aqvist, Johan; Hallberg, Anders; Gutierrez-de-Teran, Hugo
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Structure and mechanism of a phage-encoded SAM lyase revises catalytic function of enzyme family
err2021-02-10
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errOAAI
errGuo, Xiaohu; Soderholm, Annika; Kanchugal, Sandesh P.; Isaksen, Geir, V; Warsi, Omar; Eckhard, Ulrich; Triguis, Silvia; Gogoll, Adolf; Jerlstrom-Hultqvist, Jon; Aqvist, Johan; Andersson, Dan, I; Selmer, Maria
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3,4-Dihydropyrimidin-2(1H)-ones as Antagonists of the Human A2B Adenosine Receptor: Optimization, Structure-Activity Relationship Studies, and Enantiospecific Recognition
err2020-12-29
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PREAI
errMajellaro, Maria; Jespers, Willem; Crespo, Abel; Nunez, Maria J.; Novio, Silvia; Azuaje, Jhonny; Prieto-Diaz, Ruben; Gioe, Claudia; Alispahic, Belma; Brea, Jose; Loza, Maria, I; Freire-Garabal, Manuel; Garcia-Santiago, Carlota; Rodriguez-Garcia, Carlos; Garcia-Mera, Xerardo; Caamano, Olga; Fernandez-Masaguer, Christian; Sardina, Javier F.; Stefanachi, Angela; El Maatougui, Abdelaziz; Mallo-Abreu, Ana; Aqvist, Johan; Gutierrez-de-Teran, Hugo; Sotelo, Eddy
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Dissecting the Mechanism of (R)-3-Hydroxybutyrate Dehydrogenase by Kinetic Isotope Effects, Protein Crystallography, and Computational Chemistry
err2020-12-07
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errOAAI
errMachado, Teresa F. G.; Purg, Miha; McMahon, Stephen A.; Read, Benjamin J.; Oehler, Verena; Aqvist, Johan; Gloster, Tracey M.; da Silva, Rafael G.
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X-Ray Crystallography and Free Energy Calculations Reveal the Binding Mechanism of A2A Adenosine Receptor Antagonists
err2020-07-22
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errOAAI
errJespers, Willem; Verdon, Gregory; Azuaje, Jhonny; Majellaro, Maria; Keranen, Henrik; Garcia-Mera, Xerardo; Congreve, Miles; Deflorian, Francesca; de Graaf, Chris; Zhukov, Andrei; Dore, Andrew S.; Mason, Jonathan S.; Aqvist, Johan; Cooke, Robert M.; Sotelo, Eddy; Gutierrez-de-Teran, Hugo
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