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Background: The electrically conductive pili (e-pili)[1]of Geobacter sulfurreducens have environmental and practical significance because of their capability of transferring electrons along the length[2,3],which has been attributed to their short pilin monomer that permits fight packing of pi orbitals from aromatic rings[4].However,the structure of e-pili and the details of mechanism for electron transfer still remain unknown.Considering technical difficulties in experimental methods such as x-ray crystallography and cryo-EM because of the flexibility of the pili,theoretical modeling would be an alternative approach.