DOI: 10.48420/22122566
title: LITTER orientation-dependent analysis scripts and metadata for manuscript "Conformational information from orientationally selective Light-Induced Triplet–Triplet Electron Resonance spectroscopy"

description: LITTER_orientation_dependent_analysis.zip - Scripts and metadata for the orientation-dependent analysis of the LITTER data presented in manuscript "Conformational information from orientationally selective Light-Induced Triplet–Triplet Electron Resonance spectroscopy", for molecules [1], [2], [3] and [4]. Experimental and computational methods are described in the METHODS section of the manuscript. DOI of the manuscript to be added after acceptance. <br> Contents: <br> - PvalnP_optimised_Dframe.pdb - DFT-optimized molecular geometry, in ZFS-frame of porphyrin triplet. - PvalnP_relative_orientation_Dframe.m - Script to parametrize molecular conformation for orientation-dependent LITTER simulation. - PvalnP_OriLITTERsim.txt - Parametrized molecular conformation for orientation-dependent LITTER simulation. - plot_model.m - Script to generate distribution of molecular conformations around the DFT-optimized structure, for orientation-dependent LITTER simulation. - Input_OriLITTERsim_looping.m - Input script for orientation-dependent LITTER simulations, to complete with data from PvalnP_OriLITTERsim.txt and parameters used for the LITTER experiment. Requires EasySpin development version (6.0.0). - OriLITTERSim_v04b_tripletpump_tripletdet.m, OriLITTER_v04b_coordinates_R_spindensity.m and foldoridist.m - Contain functions used in the orientation-dependent LITTER simulation. - OriLITTERFitting.m - Script to fit simulated library of orientation-dependent LITTER traces to the experimental form factors. <br> &gt; form_factors - Dipolar traces background-corrected in DeerAnalysis, used for the fitting of the simulated library of LITTER traces. <br> &gt; Simulations_for_fitting - Simulated library of LITTER traces based on the structural model, to be used for fitting. <br> &gt; Results_fitting - Results from the fitting of the simulated library of LITTER traces to the experimental form factor and scripts for post-processing. - Results_PvalnP_TOTALp_....mat - Results from fit, the index of the molecular conformation from the library added in each fitting iteration is stored in variable "J_store". - plotting_form_factors_and_fits.m - Script to plot experimental and fitted form factors. - counting_plotting_pvector_results_fitting.m - Script to post-process fit results and generate centre-to-centre distance distribution and sphere file for conformational plot. - PvalnP_LITTER_pvectors_fit.mat - Molecular conformations contributing to the best fit to the experimental form factors, as [phi,theta,r,alpha,beta,gamma], and corresponding weights. - litter_centre_centre_distance_distribution_PvalnP.mat - Centre-to-centre distance distribution resulting from the fit. - PvalnP_model_based.bild - Sphere file for conformational plot. <br> &gt; spin_spin_distribution - spin_spin_distrib_all_pvectors.m - Script to generate spin-spin distance distribution from fit, taking triplet spin delocalization into account. - litter_spin_spin_distance_distribution_PvalnP.mat - Resulting spin-spin distance distribution. <br> &gt; angular_distributions - (for molecule [3] only) - phi_distribution.m - Script to generate angular distribution of phi values from fit (litter_phi_distribution_Pval4P.mat). - theta_distribution.m - Script to generate angular distribution of theta values from fit (litter_theta_distribution_Pval4P.mat).