Journal articles

Buffer Region Embeddingfor Hybrid Machine-Learned/Molecular-MechanicalSimulations in Complex Environments

Caspary M, Crha R, Galicia-Andres E, Poliak P, Oostenbrink C. Buffer Region Embeddingfor Hybrid Machine-Learned/Molecular-MechanicalSimulations in Complex Environments. Journal of Chemical Information and Modeling. 2026;66(16):10019-32. doi:https://doi.org/10.1021/acs.jcim.6c00924