A voltage-dependent fluorescent indicator for optogenetic applications, archaerhodopsin-3: Structure and optical properties from in silico modeling

<p>seq.fasta and P96787_1UAZ.fasta are the input files for I-TASSER suite.</p> <p>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</p> <p>For detailed data please refer to I-TASSER documentation.</p> <p>The P96787_1UAZ_IT.zip is an archieve with I-TASSER output for the best achaerhodopsin-3 prediciton.</p> <p>SCRIPTS_GENERAL.zip contains all the scripts for the structure postprocessing: addition of hydrogen atoms,<br> chromophore insertion and equilibration, internal waters addition.</p> <p>P96787_wi.pdb is a final prepared structure.</p> <p>Input files for spectra calculations are rhodopsin_gaussian.inp and rhodopsin_orca.inp.</p> <p> </p>