A Voltage-Dependent Fluorescent Indicator For Optogenetic Applications, Archaerhodopsin-3: Structure And Optical Properties From In Silico Modeling

seq.fasta and P96787_1UAZ.fasta are the input files for I-TASSER suite. The command of running I-TASSER suite:<br> path-to-I-TASSER-dir/I-TASSERmod/runI-TASSER.pl -pkgdir path-to-I-TASSER-dir -libdir path-to-I-TASSER-lib-dir -seqname P96787 -datadir path-to-workdir -outdir path-to-outdir -java_home /usr/ -restraint2 P96787_1UAZ.fasta For detailed data please refer to I-TASSER documentation. The P96787_1UAZ_IT.zip is an archieve with I-TASSER output for the best achaerhodopsin-3 prediciton. SCRIPTS_GENERAL.zip contains all the scripts for the structure postprocessing: addition of hydrogen atoms,<br> chromophore insertion and equilibration, internal waters addition. P96787_wi.pdb is a final prepared structure. Input files for spectra calculations are rhodopsin_gaussian.inp and rhodopsin_orca.inp.