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Deciphering conformational selectivity in the A2A adenosine G protein-coupled receptor by Free Energy simulations2021 Zenodo (CERN European Organization for Nuclear Research) article Biochemistry, Genetics and Molecular Biology Receptor Mechanisms and Signaling Open access
Willem Jespers, Adriaan P. IJzerman, Eddy Sotelo, Gerard J. P. van Westen, Åqvist, Hugo Gutiérrez‐de‐Terán
0citations -
Doing More with Less: Accurate and Scalable Ligand Free Energy Calculations by Focusing on the Binding Site2026 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access
David Alencar Araripe, Alejandro Díaz‐Holguín, Antti Poso, Gerard J. P. van Westen, Johan Åqvist, Hugo Gutiérrez‐de‐Terán, +1 more
3citations -
Deciphering conformational selectivity in the A 2A adenosine G protein-coupled receptor by Free Energy simulations2021 bioRxiv (Cold Spring Harbor Laboratory) preprint Biochemistry, Genetics and Molecular Biology Receptor Mechanisms and Signaling Open access
Willem Jespers, Laura H. Heitman, Adriaan P. IJzerman, Eddy Sotelo, Gerard J. P. van Westen, Johan Åqvist, +1 more
1citations -
Effective data-driven collective variables for free energy calculations from metadynamics of paths2024 PNAS Nexus article Biochemistry, Genetics and Molecular Biology Protein Structure and Dynamics Open access
Lukas Müllender, Andrea Rizzi, Michele Parrinello, Paolo Carloni, Davide Mandelli
11citations -
Memprot.GPCR-ModSim: modelling and simulation of membrane proteins in a nutshell2024 Bioinformatics article Biochemistry, Genetics and Molecular Biology Receptor Mechanisms and Signaling Open access
Remco L. van den Broek, Xabier Bello, Rebecca V Küpper, Gerard J. P. van Westen, Willem Jespers, Hugo Gutiérrez‐de‐Terán
5citations -
Where data-based structure meets process simulation - how heterogeneities relate to lithosphere deformation in the Alps2024 conference-abstract Earth and Planetary Sciences Geological Formations and Processes Exploration Open access
Magdalena Scheck‐Wenderoth, Ajay Kumar, Mauro Cacace, Judith Bott, Hajo Götze, Boris J. P. Kaus
0citations