Sentence examples for mechanics calculations using from inspiring English sources

Molecular mechanics calculations using the Allinger MM2 force field have been carried out on monomer and trimer model compounds in an attempt to gain some insight into the possible origin of the γ-relaxation process which occurs in these polymers at low temperatures.

First, molecular mechanics calculations using the MMFF94 force field and Monte Carlo search algorithm were used to obtain a set of low-energy conformers for each amine and carbamate molecule.

These helical and its crystal structures were investigated using wide angle X-ray scattering (WAXS), resonance laser Raman, and molecular mechanics calculation using MMFF94 force field.

Detailed atomistic molecular models have been developed with the help of molecular mechanics and semi-empirical quantum mechanical calculations using Cerius and MOPAC V6.0 program packages and structural, volumetric, and mechanical properties, e.g. geometrical values, densities, have been calculated by simulations on these models.

Briefly, a total of 20 snapshots were collected from the production trajectory for molecular mechanic (MM -GBSA free energy calculations using the forMM -GBSAbind= Gcomplex – GSTAT – GinS3-54, where G = Gsolute + Gsolvent.

Experiments and semiempirical quantum mechanics calculations were used in this study to investigate the role of acidic m-cresol in PANI.

Three approaches are taken that include explicit representation of the protein-ligand complexes using molecular mechanics (MM): a scoring function approach with the BOMB program, and extended linear response and free energy perturbation calculations using Monte Carlo sampling with explicit solvent.

Source: Authors' calculations using CUNY administrative data.

The quantum mechanics calculations are performed using density functional theory (DFT) at the B3LYP/6-311 + + G d,p) level.

The calculations use 1990 as a baseline.

A dynamical calculation would first involve calculating, using quantum mechanics, a potential-energy surface that gives the potential energy corresponding to a set of initial configurations.