Sentence examples for optimized conformation from inspiring English sources

As the most optimized conformation, that with the lowest heat of formation was selected by calculation with MOPAC.

In order to randomize the 3D structures of the ligands, all the mol2 files were converted to the 2D SMILES format and the Ligprep module of the Schrödinger suite was used to generate a starting 3D optimized conformation for each ligand, using the force field OPLS2005.

In principle, the optimized conformation of the isolated peptide could be used, however this did not improve the binding affinity predictions (data not shown).

Phosphorylation of Y1135 and Y1131 destabilizes the auto-inhibitory conformation of the activation loop, whereas phosphorylation of Y1136 stabilizes the catalytically optimized conformation [5], allowing substrate and ATP access.

The electrostatic potential (ESP) was calculated at a set of gridpoints defining the molecular surface in the solvent-accessible region around each optimized conformation at 1.4, 1.6, 1.8, and 2.0 times the vdw radii using the program DMS at a density of 0.5, yielding 2.5 2.8 points/Å.

QSAR models were built using bioactivity data and optimized conformations to provide a future modification of COX-2/B-Raf COX-2/B-Raf COX-2/B-Raf

Analysis of the optimized conformations of various adducts could explain the mode of interaction between the templates and the monomer units.

Furthermore, several investigations, especially among the earliest simulations reported, focused on energy minimization calculations, with the aim of finding the most energetically favorable (optimized) conformations for a molecule or molecular aggregate [61],[61],[61],[61],[61]],[61]],[61]].

Single-point spin-component scaled (SCS -MP2/aug-cc-pVDZ/CHARMM22 calculationSCS -MP2/aug-cc-pVDZ/CHARMM22ized conformationSCS -MP2/aug-cc-pVDZ/CHARMM22

Energies of the optimized conformations were also calculated at the SCS-MP2/aug-cc-pVDZ/CHARMM22 QM/MM level; this ab initio method has been shown to give results in good agreement with 'gold standard' coupled-cluster theory and provides a high-level test of the DFT results.

Taking into account the IR absorption shifts, DMTA spectra, electrical conductivity results and computer generated optimized chain conformation, a morphological interpretation is proposed in which Pani chains form a continuous percolating phase dispersed in a polyurethane matrix, linked together by an interphase, with a certain degree of miscibility.