Sentence examples for minimum energy conformation from inspiring English sources

The SA protocol permits the exploration of the whole conformational space to find the global minimum energy conformation of the molecule and it has been shown to be a useful procedure for the study of constrained systems [49] [51].

Protein folding and binding is commonly depicted as a search for the minimum energy conformation.

The minimum energy conformation was selected in order to obtain the geometry optimization using the density functional theory (DFT).

After the regioirregular insertion there is no minimum energy conformation with α-agostic interaction and so further insertions are hindered.

A genetic algorithm is a heuristic method, and as such gives no guarantees that the global optimum, i.e. best the minimum energy conformation, will be found.

In the case of protein-ligand docking, an artificial ant colony is employed to find a minimum energy conformation of the ligand in the binding site.

Dead-end elimination was used to identify global minimum energy conformations for the prudent polar and no polar strategies.

We found that TZHs can adopt four minimum energy conformations: cis (A, B and C) and trans.

Specifically, the minimum energy conformations and the rotational profiles of the different isomeric derivatives constructed for a model system formed by two monomeric units were calculated.

It was found that after the first regioregular insertion there exists two minimum energy conformations for the chain: α-agostic and β-agostic.

Two different minimum energy conformations having similar energy have been found; the trans-planar conformation with tcm symmetry and the two-fold helical conformation with s(2/1)2 symmetry, according with the observed polymorphic behavior of this polymer.