Words similar to icm
Example sentences for: icm
How can you use “icm” in a sentence? Here are some example sentences to help you improve your vocabulary:
This rapid docking procedure was followed by a more refined energy minimization of the complex, with a full atom representation of the receptor, and flexible receptor side chains, according to the ICM stochastic global optimization algorithm [ 26, 27] as implemented in the Molsoft ICM 2.7 program [ 17].
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.
For each nAChR dimer, two monomer sequences were threaded onto two consecutive subunits of the AChBP crystal structure, based on the multiple sequence alignment, and the energy of the system was locally minimized by the ICM method [ 10 18 ] . The orientation of all polar hydrogens was systematically optimized through conformational space search combined with local minimization.
The binding energy function implemented in icm is partitioned into three terms: the hydrophobic, or cavity term, that accounts for the variation of water/non-water interface area, the electrostatic term, composed of the coulombic interactions and desolvation of partial charges calculated by the boundary elements method, and the entropic term, that results from the decrease in the conformational freedom of functional groups buried upon complexation [ 20 ] . A constant term also present in the energy function, that accounts for the change of entropy of the system due to the decrease of free molecules concentration and the loss of rotational/translational degrees of freedom, was omitted, and only differences in the binding energies of the ligands are accurate.
[ 6 ] that differed from the AChBP template residue were energy-minimized in the internal coordinates space using ICM global conformational search algorithm.
Loading...