Sentence examples for based on force fields from inspiring English sources

This chapter gives an overview of some different methods for calculating ligand binding free energies that are all based on force fields and conformational sampling.

molecular mechanics based on force fields.

This article investigates, by molecular mechanics based on force fields (MMFF), the thermal performance of nanofins made of single wall CNTs (SW-CNTs).

In cell force retrieval algorithms based on force fields the complete interface between cell and substrate is used as putative force induction area.

Since most current approaches are based on force fields and structural methods, our method opens up a new perspective for improvement.

Lattice parameters as well as atom coordinates of lt- IPA-HQ n were calt- IPA-HQ n optimised by means of modelt- IPA-HQ nures based on force field constrained RIETVELD algorithms.

The layout is based on force field clustering.

Based on force field simulations, the latter observation is further investigated and explained by significantly different adsorption energies of both crystal types.

Both crystal configurations provide a well-defined azimuthal alignment, which is discussed based on force field simulations and a recently reported growth model.

A computational strategy based on force-field calculations was developed to predict and analyze the packing in crystalline polymers.

In a first step, the optimal adsorption energy of a single NNN molecule has been deduced based on force-field simulations by selecting the most favorable adsorption site for each angle φ.