Dataset for the article "Multiphoton Absorption Spectra of Channelrhodopsin-2 via Multiscale Simulation Methods"

This dataset contains the QM/MM MD trajectories related to the article: "Multiphoton Absorption Spectra of Channelrhodopsin-2 via Multiscale Simulation Methods". The published article can be found here: David Carrasco-Busturia*, Mathieu Linares, Patrick Norman, and Jógvan Magnus Haugaard Olsen, Multiphoton Absorption Spectra of Channelrhodopsin-2 via Multiscale Simulation Methods, Journal of Chemical Theory and Computation 2026 22 (2), 1133-1148 https://doi.org/10.1021/acs.jctc.5c01719 If you use this dataset or our methods in your research, please cite our paper: @article{carrasco-busturia-chr2, author = {Carrasco-Busturia, David and Linares, Mathieu and Norman, Patrick and Haugaard Olsen, Jógvan Magnus}, title = {Multiphoton Absorption Spectra of Channelrhodopsin-2 via Multiscale Simulation Methods}, journal = {Journal of Chemical Theory and Computation}, volume = {22}, number = {2}, pages = {1133-1148}, year = {2026}, doi = {10.1021/acs.jctc.5c01719}, note ={PMID: 41493419}, URL = {https://doi.org/10.1021/acs.jctc.5c01719}, eprint = {https://doi.org/10.1021/acs.jctc.5c01719} } The relevant scripts and all input files necessary to reproduce the results presented in this paper can be found in https://github.com/DavidCdeB/ChR2_paper