AMBER_parameters

Repository for placing parameters and charges files (frcmod and mol2) of substrates used in our lab. All available files are distributed into folders depending on if they correspond to an enzyme, substrate or the combination of both from a docking simulation.

Available substrates:

DHA (docosahexeanoic acid)
14S-HpDHA (14S-hidroperoxide-docosahexaenoic)
ACD (Arachidonic Acid)
OXY (Molecular oxygen)
EPA (Eicosapentaenoic acid)
MaR1 (Maresin-1)

Available enzymes:

human5LOX
human12LOX
human15LOX
humanCOX2 - monomer
humanCOX2 - homodimer

Available enzymes with a docked substrate

14S-HpDHA/5LOX
DHA/human12LOX

About

Repository for placing parameters and charges files (frcmod and mol2) of substrates used in our lab. All available files are distributed into folders depending on if they correspond to an enzyme, substrate or the combination of both from a docking simulation.

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