bresmegroup / SAP-Protein-in-Histidine-Buffer Public

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Set of FORTRAN codes and script files for the calculation of Spatial Aggregation Propensity (SAP) of proteins (including the effect of buffer histidine on protein structure) from GROMACS MD trajectories. The scripts use GROMACS analysis code gmx to calculate the solvent accessible surface area.

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Name		Name	Last commit message	Last commit date
Latest commit History 2 Commits
LICENSE		LICENSE
README.md		README.md
cat-index.sh		cat-index.sh
color.f		color.f
count-line.f		count-line.f
gen-frame.sh		gen-frame.sh
gen-index.f		gen-index.f
gen-sasa-input.f		gen-sasa-input.f
hydrophobicity.dat		hydrophobicity.dat
input-filename.sh		input-filename.sh
lines-atomsfile.sh		lines-atomsfile.sh
lines-tracefile.sh		lines-tracefile.sh
lines.sh		lines.sh
modify-atomfiles.f		modify-atomfiles.f
output-filename.sh		output-filename.sh
ressize.dat		ressize.dat
sap-residuewise.f		sap-residuewise.f
sap-submit.sh		sap-submit.sh
sap.f		sap.f
sap.sh		sap.sh
sasa.sh		sasa.sh
sed-sasa.sh		sed-sasa.sh
sed.sh		sed.sh
seggregate-atomwise-2.f		seggregate-atomwise-2.f
seggregate-atomwise.f		seggregate-atomwise.f
seggregate-framewise.f		seggregate-framewise.f
sequence.dat		sequence.dat
sequence.f		sequence.f
sidechain.dat		sidechain.dat