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Small variations in the grid potential can thus control large amounts of anode current.
To cause a discharge, the grid potential is raised enough to start electrons flowing from the cathode.
The tip potential Vt and optional grid with grid potential Vg are applied to generate the surface charge by ion irradiation.
The normal grid potential is negative with respect to the cathode and prevents electrons from flowing to the plate and exciting a discharge.
The aim of the present paper is to point out the interactions between three factors namely: grid potential, grid current and sample size (length), by taking advantage of the experimental design methodology.
Automated grid potential analysis, AutoGPA module in Molecular Operating Environment 2009 .10(MOE) as a new 3D-QSAR approach with the pharmacophore-based alignment was carried out on the same dataset.
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Here, we utilise AutoGPA [2] implemented in the modelling suite MOE Chemical Computing Group Inc.., Montreal) to compute grid potentials build upon a 3D-QSAR model derived from a library of CB2 selective N-Aryl-oxadiazolyl-propionamides.
Weights multiplying the grid potentials were optimized to yield the lowest average RMSD from among the 5 lowest energy docking solutions accumulated during each Monte Carlo run.
Five types of grid potentials were used for the non-hydrogen atom van der Waals (ECvw), hydrogen atom van der Waals (EHvw), hydrogen bond (Ehb), electrostatics (Eel), and hydrophobic (Ehp) components of the peptide-MHC interaction energy.
Grid potentials have the advantage of being dramatically more computationally efficient than all-atom sampling of MHC side chains while allowing implicit flexibility through smoothed van der Waals interactions that allow limited steric clashes.
The energy function is a sum of the intramolecular all-atom energy of the peptide calculated using the ECEPP/3 force field [38], [39], [40], the interaction energy of the peptide and the MHC calculated using grid potentials, and a harmonic restraint potential on the peptide backbone.
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