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Journal of Cheminformatics|April 4, 2019
QligFEP: an automated workflow for small molecule free energy calculations in QWillem Jespers, Mauricio Esguerra, Johan Åqvist, et al.Accounts of Chemical Research|February 8, 2017
Entropy and Enzyme CatalysisJohan Åqvist, Masoud Kazemi, Geir Villy Isaksen, et al.Journal of Chemical Information and Modeling|May 3, 2014
Toward an optimal docking and free energy calculation scheme in ligand design with application to COX-1 inhibitorsYasmin Shamsudin, Hugo Gutiérrez-de-Terán, Lars Boukharta, et al.Biochemistry|March 1, 2022
The Activation Parameters of a Cold-Adapted Short Chain Dehydrogenase Are Insensitive to Enzyme OligomerizationLucien Koenekoop, Florian van der Ent, Miha Purg, et al.Molecular Informatics|August 3, 2016
Evaluation of Adamantane Derivatives as Inhibitors of Dengue Virus mRNA Cap Methyltransferase by Docking and Molecular Dynamics SimulationsVictor Luzhkov, Etienne Decroly, Bruno Canard, et al.Biochemistry|November 13, 2015
Origin of the Enigmatic Stepwise Tight-Binding Inhibition of Cyclooxygenase-1Yasmin Shamsudin, Masoud Kazemi, Hugo Gutiérrez-de-Terán, et al.Frontiers in Molecular Biosciences|April 19, 2021
Structural Basis of Inhibition of Human Insulin-Regulated Aminopeptidase (IRAP) by Benzopyran-Based InhibitorsSudarsana Reddy Vanga, Johan Åqvist, Anders Hallberg, et al.Current Opinion in Structural Biology|August 14, 2012
Bridging the gap between ribosome structure and biochemistry by mechanistic computationsJohan Aqvist, Christoffer Lind, Johan Sund, et al.Biochemistry|March 18, 2016
Computer Simulations Reveal Substrate Specificity of Glycosidic Bond Cleavage in Native and Mutant Human Purine Nucleoside PhosphorylaseGeir Villy Isaksen, Kathrin Helen Hopmann, Johan Åqvist, et al.Journal of the American Chemical Society|November 26, 2014
Resolving apparent conflicts between theoretical and experimental models of phosphate monoester hydrolysisFernanda Duarte, Johan Åqvist, Nicholas H Williams, et al.Pageof 9