Sentence examples for molecular mechanics using from inspiring English sources

The energy minimized conformations were obtained by molecular mechanics using SYBYL package.

The resulting complex structures were further optimized by molecular mechanics using AMBER v9.

Then, ChemAxon's conformer plugin was used to generate molecular mechanics (using MMFF94 force field) based lowest energy conformers.

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.

The energy of the isolated iron-nickel nanocluster was calculated by molecular mechanics method using Lennard-Jones potential.

This paper presents a molecular mechanics study using a molecular dynamics software (NAMD) coupled to virtual reality (VR) techniques for intuitive bio-nanorobotic prototyping.

An optimum alignment rule was devised based on the conformations obtained from the molecular mechanics studies, using a common substructure alignment method.

The initial coordinates of atoms in the structures under investigation were determined by molecular mechanics method using HyperChem7 program taking into account electrostatic and disperse forces between the cluster host (silica, polymer) and the guest molecule (articaine).

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.

MD simulations were carried out at the molecular mechanics level using the AMBER03 force field.