Words similar to ecepp

Example sentences for: ecepp

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The flexible ligand / grid receptor docking algorithm implemented in ICM was applied, with ECEPP/3 force field and MMFF partial charges for the ligand, and hydrophobic, electrostatic, hydrogen-bond and surface potential maps for the receptor [ 18 19 10 ] . Further optimization with flexible ligand and full atom representation of the receptor was carried out by local energy minimization, where all side-chains within 6 A of the ligand were flexible [ 18 ] . When docking was performed in the presence of a water molecule, the later was included in the grid representation of the receptor, and was mobile during full-atom local minimization.