Johan Åqvist
Uppsala Universitet
H-index: 71
Europe-Sweden
Top articles of Johan Åqvist
Title | Journal | Author(s) | Publication Date |
|---|---|---|---|
Why Do Empirical Valence Bond Simulations Yield Accurate Arrhenius Plots? | Journal of Chemical Theory and Computation | Gabriel Oanca Johan Åqvist | 2024/3/7 |
Efficient Empirical Valence Bond Simulations with GROMACS | Journal of Chemical Theory and Computation | Gabriel Oanca Florian van der Ent Johan Åqvist | 2023/8/25 |
Reply to Comment on:“Computer Simulations Reveal an Entirely Entropic Activation Barrier for the Chemical Step in a Designer Enzyme” | ACS Catalysis | Johan Åqvist | 2023/7/28 |
Principles of cold adaptation of fish lactate dehydrogenases revealed by computer simulations of the catalytic reaction | Molecular biology and evolution | Lucien Koenekoop Johan Åqvist | 2023/5 |
Biophysical characterization and analysis of a mesophilic chorismate mutase from B. pumilus | bioRxiv | Ryan Scott Wilkins Bjarte Aarmo Lund Geir Villy Isaksen Johan Åqvist Bjørn Olav Brandsdal | 2023/4/21 |
Accurate computation of thermodynamic activation parameters in the chorismate mutase reaction from empirical valence bond simulations | Journal of Chemical Theory and Computation | Ryan Scott Wilkins Bjarte Aarmo Lund Geir Villy Isaksen Johan Åqvist Bjørn Olav Brandsdal | 2023/12/19 |
Structure and mechanism of a cold-adapted bacterial lipase | Biochemistry | Florian van der Ent Bjarte A Lund Linn Svalberg Miha Purg Ghislean Chukwu | 2022/5/3 |
The activation parameters of a cold-adapted short chain dehydrogenase are insensitive to enzyme oligomerization | Biochemistry | Lucien Koenekoop Florian van der Ent Miha Purg Johan Åqvist | 2022/3/1 |
Computer simulations reveal an entirely entropic activation barrier for the chemical step in a designer enzyme | ACS Catalysis | Johan Åqvist | 2022/1/10 |
Calculation of heat capacity changes in enzyme catalysis and ligand binding | Journal of Chemical Theory and Computation | Johan Åqvist Florian van der Ent | 2022/9/12 |
Structure and mechanism of a phage-encoded SAM lyase revises catalytic function of enzyme family | Geir Villy Isaksen Xiaohu Guo Annika Söderholm Sandesh Kanchugal P Omar Warsi | 2021/2/10 | |
Deciphering conformational selectivity in the A2A adenosine G protein-coupled receptor by free energy simulations | PLOS Computational Biology | Hugo Gutierrez-de-Teran Willem Jespers Laura H. Heitman Adriaan P. IJzerman Eddy Sotelo Gerard J. P. van Westen | 2021 |
Transition States for Psychrophilic and Mesophilic (R)-3-Hydroxybutyrate Dehydrogenase-Catalyzed Hydride Transfer at Sub-zero Temperatures | Biochemistry | Teresa FG Machado Miha Purg Johan Åqvist Rafael G da Silva | 2021/6/30 |
Free energy calculations for protein–ligand binding prediction | Willem Jespers Johan Åqvist Hugo Gutiérrez-de-Terán | 2021 | |
Structural basis of inhibition of human insulin-regulated aminopeptidase (IRAP) by Benzopyran-based inhibitors | ACS omega | Sudarsana Reddy Vanga Jonas Sävmarker Leelee Ng Mats Larhed Mathias Hallberg | 2018/4/25 |
3,4-Dihydropyrimidin-2(1H)-ones as Antagonists of the Human A2B Adenosine Receptor: Optimization, Structure–Activity Relationship Studies, and … | Journal of Medicinal Chemistry | María Majellaro Willem Jespers Abel Crespo María J Núñez Silvia Novio | 2020/12/29 |
Author Correction: Inhibition of translation termination by small molecules targeting ribosomal release factors | Scientific Reports | Xueliang Ge Ana Oliveira Karin Hjort Terese Bergfors Hugo Gutiérrez-de-Terán | 2020 |
X‐Ray Crystallography and Free Energy Calculations Reveal the Binding Mechanism of A2A Adenosine Receptor Antagonists | Angewandte Chemie International Edition | Willem Jespers Grégory Verdon Jhonny Azuaje Maria Majellaro Henrik Keränen | 2020/9/14 |
Evolution of angiotensin peptides and peptidomimetics as angiotensin II receptor type 2 (AT2) receptor agonists | Biomolecules | Silvana Vasile Anders Hallberg Jessica Sallander Mathias Hallberg Johan Åqvist | 2020/4/23 |
Dissecting the Mechanism of (R)-3-Hydroxybutyrate Dehydrogenase by Kinetic Isotope Effects, Protein Crystallography, and Computational Chemistry | ACS catalysis | Teresa FG Machado Miha Purg Stephen A McMahon Benjamin J Read Verena Oehler | 2020/12/7 |
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