Dataset for the computational results on the article "Specific chemical determinants are central for achieving ligands for selective detection of amyloid-β deposits in Alzheimer's disease"

This dataset contains the relevant MD trajectories and MD input files (topologies, force field, etc) related to the article: "Specific chemical determinants are central for achieving ligands for selective detection of amyloid-β deposits in Alzheimer’s disease". The published article can be found here: Mousavi M, Klingstedt T, Carrasco-Busturia D, Vidal R, Ghetti B, Linares M, Norman P, Nilsson KPR. (2025) Specific chemical determinants are central for achieving ligands for selective detection of amyloid-β deposits in Alzheimer’s disease. Australian Journal of Chemistry 78, CH25095. https://doi.org/10.1071/CH25095 If you use this dataset or our methods in your research, please cite our paper: @article{10.1071/CH25095, author = {Mousavi, Mahsa and Klingstedt, Therése and Carrasco-Busturia, David and Vidal, Ruben and Ghetti, Bernardino and Linares, Mathieu and Norman, Patrick and Nilsson, K. Peter R.}, title = {Specific chemical determinants are central for achieving ligands for selective detection of amyloid-β deposits in Alzheimer’s disease}, journal = {Australian Journal of Chemistry}, volume = {78}, number = {11}, pages = {CH25095}, year = {2025}, month = {11}, issn = {0004-9425}, doi = {10.1071/CH25095}, url = {https://doi.org/10.1071/CH25095}, eprint = {https://connectsci.au/ch/article-pdf/doi/10.1071/CH25095/1770401/ch25095.pdf},} The relevant scripts and all input files necessary to reproduce the computational results presented in this paper can be found in: https://github.com/DavidCdeB/amyloid-paper