Publications

• Sócan, Jaka; Isaksen, Geir Villy; Brandsdal, Bjørn Olav; Åqvist, Johan. Towards Rational Computational Engineering of Psychrophilic Enzymes. Scientific Reports Nature Research (2019) DOI: 10.1038/s41598-019-55697-4
• Jespers, Willem; Isaksen, Geir Villy; Andberg, Tor A.H.; Vasile, Silvana; Veen, Amber van; Åqvist, Johan; Brandsdal, Bjørn-Olav; Guitérres de Terrán, Hugo. QresFep: an automated protocol for the free energy calculation of protein mutations in Q. Journal of Chemical Theory and Computation (2019) DOI: 10.1021/acs.jctc.9b00538
  
• Sočan, Jaka; Kazemi, Masoud; Isaksen, Geir Villy; Brandsdal, Bjørn Olav; Åqvist, Johan. Catalytic adaptation of psycrophilic elastase. Biochemistry (2018); DOI 10.1021/acsbiochem.8b00078

 

Relevant publications prior to CUBE3

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• Åqvist, Johan; Isaksen, Geir Villy; Brandsdal, Bjørn Olav. Computation of enzyme cold adaptation. Nature Reviews Chemistry (2017); DOI 10.1038/s41570-017-0051
• Åqvist, Johan. Cold Adaptation of Triosephosphate Isomerase. Biochemistry(2017); DOI 10.1021/acs.biochem.7b00523
• Michetti, Davide; Brandsdal, Bjørn Olav; Bon, Davide; Isaksen, Geir Villy; Tiberti, Matteo; Papaleo, Elena. A comparative study of cold- and warm-adapted endonuclease A using sequence analyses and molecular dynamics simulations. PLoS ONE(2017); DOI 10.1371/journal.pone.0169586
• Åqvist, Johan; Kazemi, Masoud; Isaksen, Geir Villy; Brandsdal, Bjørn Olav. Entropy and enzyme catalysis. Accounts of Chemical Research(2017); DOI 10.1021/acs.accounts.6b00321
• Isaksen, Geir Villy; Brandsdal, Bjørn Olav; Åqvist, Johan. Thermodynamics of the purine nucleoside reaction revealed by computer simulations. Biochemistry(2016) ;doi: 10.1021/acs.biochem.6b00967
• Isaksen, Geir Villy; Brandsdal, Bjørn Olav; Åqvist, Johan. Enzyme surface rigidity tunes the temperature dependence of catalytic rates. Proceedings of the National Academy of Sciences of the United States of America(2016); Volum 113.(28) p. 7822-7827
• Isaksen, Geir Villy; Andberg, Tor Arne Heim; Åqvist, Johan; Brandsdal, Bjørn Olav. Qgui: A high-throughput interface for automated setup and analysis of free energy calculations and empirical valence bond simulations in biological systems. Journal of Molecular Graphics and Modelling(2015); Volum 60. p. 15-23
• Isaksen, Geir Villy; Åqvist, Johan; Brandsdal, Bjørn Olav. Protein surface softness is the origin of enzyme cold-adaptation of trypsin. PloS Computational Biology(2014); DOI 10:e1003813.(8)
• Bjelic, Sinisa; Brandsdal, Bjørn Olav; Åqvist, Johan. Cold Adaptation of Enzyme Reaction Rates. Biochemistry(2008); DOI 10.1021/bi801177k