Source data for the paper "Atomistic simulations reveal the mechanism of photoactivation of a carotenoid-binding photoreceptor"

The files contain the most important data from the paper "Atomic simulations reveal the mechanism of photoactivation of a carotenoid-binding photoreceptor". data_sh_cis.csv initial and final values for the isomerizind dihedral angles of cis-CAN@NTD data_sh_trans.csv initial and final values for the isomerizind dihedral angles of trans-CAN@NTD data_spectra_env_cis.csv values for the spectra of PPcis (in environment) data_spectra_env_trans.csv values for the spectra of PPtrans (in environment) data_spectra_env_ocpo.csv values for the spectra of OCPo (in environment) data_spectra_vac_cis.csv values for the spectra of PPcis (in vacuum) data_spectra_vac_trans.csv values for the spectra of PPtrans (in vacuum) data_spectra_vac_ocpo.csv values for the spectra of OCPo (in vacuum) trans_elec_map.csv map of average electrostatic interactions in the US-REMD (trans isomer) trans_lj_map.csv map of average non-electrostatic interactions in the US-REMD (trans isomer) cis_elec_map.csv map of average electrostatic interactions in the US-REMD (cis isomer) cis_lj_map.csv map of average non-electrostatic interactions in the US-REMD (cis isomer) data_usremd_cis.h5 data (LJ and electrostatic interaction, potential energy, kinetic energy, temperature, collective variable) of each replica of the US-REMD simulations (cis isomer) data_usremd_trans.h5 data (LJ and electrostatic interaction, potential energy, kinetic energy, temperature, collective variable) of each replica of the US-REMD simulations (trans isomer) structures.zip representative structures from the photoproducts, US-REMD and surface hopping simulations. photoproduct -> representative structures from Figure 1. surface_hopping -> representative structures from Figure 4, initial and final conditions of the trajectories that succesfully reached the ground state in 20 ps. US-REMD -> representative structures from the local Free Energy minima.