Words similar to mmff

Example sentences for: mmff

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5 (MM2*, MM3*, AMBER* and MMFF).
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.
Indeed MM3* and MMFF involve 74 and 62 such interactions out of a total of 439 and 555 (17 and 11%), respectively.
An interesting but fortuitous outcome in this respect is that conformer 4 , the T or butterfly conformer of Taxol, is predicted to be the dominant conformation by MMFF, AMBER* and MM2* under various protocols (Table 2).