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0 Fragment molecular orbital method
Fragment molecular orbital (FMO) method is a quantum chemical method adopted by the PAICS, which enable us to calculate large molecules including biomolecular systems with quantum chemical treatment. Here, we give a brief description about the FMO method.
1 Interaction analysis between prion protein and a small molecule
We show a theoretical study with the FMO method for the interaction between prion protein and a small molecule, GN8, which is a curative agent discovered in our laboratory.
2 Analysis of intramolecular interaction of prion protein
We give a discription about the intra-molecular interaction analysis of prion protein using the FMO method. Here, we discuss the mechanism of comformational conversion of prion protein with interaction energies between the residues.
3 Fragment molecular orbital calculations using the RI-MP2 method
We give a discription about the implementation of the RI-MP2 method to PAICS.