Jespers W

Deciphering conformational selectivity in the A2A adenosine G protein-coupled receptor by free energy simulations.

Jespers W, Heitman LH, IJzerman AP, ..., Åqvist J, Gutiérrez-de-Terán H

PLoS Comput Biol 17 (11) e1009152 [2021-11-00; online 2021-11-24]

GPCRmd uncovers the dynamics of the 3D-GPCRome.

Rodríguez-Espigares I, Torrens-Fontanals M, Tiemann JKS, ..., Guixà-González R, Selent J

Nat. Methods 17 (8) 777-787 [2020-08-00; online 2020-07-13]

Jens Carlsson SciLifeLab Fellow

Publisher Correction: GPCRmd uncovers the dynamics of the 3D-GPCRome.

Rodríguez-Espigares I, Torrens-Fontanals M, Tiemann JKS, ..., Guixà-González R, Selent J

Nat. Methods 17 (8) 861-862 [2020-08-00; online 2020-07-25]

Theoretical Infrared Spectra: Quantitative Similarity Measures and Force Fields.

Henschel H, Andersson AT, Jespers W, Mehdi Ghahremanpour M, van der Spoel D

J Chem Theory Comput 16 (5) 3307-3315 [2020-05-12; online 2020-04-23]

QligFEP: an automated workflow for small molecule free energy calculations in Q.

Jespers W, Esguerra M, Åqvist J, Gutiérrez-de-Terán H

J Cheminform 11 (1) 26 [2019-04-02; online 2019-04-02]