Sentence examples for mechanics force fields from inspiring English sources

These are not typically encoded into molecular mechanics force fields.

A new electrostatic model, designed for use in molecular mechanics force fields, is presented.

Furthermore, current molecular mechanics force fields allow prediction of interaction energies for macromolecular complexes.

Basing protein-ligand optimizations on molecular mechanics force fields yields high accuracy at the cost of speed.

Apart from this, it also supports various molecular mechanics force fields and provides optimization of geometry of the molecules.

Molecular mechanics force fields describe atom atom interactions in terms of parameters derived for each atom type.

In the combined QM/MM method part of the system, say the active site, is treated quantum mechanically whereas the remainder of the system is treated with a faster molecular mechanics force field.

The former is treated with a quantum mechanical model for the electrons, whereas the latter is approximated by a molecular mechanics force field.

Merck molecular mechanics force field.

Molecular mechanics force field calculations in vacuo interpret the stability difference between C60/and C70/cofplexes of triporphyrin.

The consistent molecular mechanics force field is employed, and the minimized energy structure is obtained.