Sentence examples for minimized structures of from inspiring English sources

The minimized structures of CW agents have been obtained with the use of molecular mechanics approach.

Analyses were conducted on both energy minimized structures of DNA drug complexes and molecular dynamics trajectories developed for the purpose of this study.

The minimized structures of five ligands, theophylline and its derivatives (theobromine, theophylline-8-butanoic acid, caffeine and theophylline-7-acetic acid) have been obtained with the use of molecular mechanics approach.

Torsional angles and interatomic distance measurements on the energy minimized structures of the obtained molecules (17a e, DFT, B3LYP/6-31G∗ level) have established these molecules as valuable γ-turn mimic scaffolds.

In addition to 2D similarity searching, 3D similarity searching is provided on Pub3D database using 12-dimensional molecular shape descriptors [20] calculated for our Pub3D database of 3D minimized structures of PubChem compounds.

Figure 4B shows the minimized structures of 7-keto-, 7α-hydroxy or 7β-hydroxy-DHEA with the A ring oriented towards the interior of 11β-HSD1.

Another possibility to improve the precision of the entropy is to start the minimization of the free receptor and the free ligand from the minimized structure of the complex [71] or to perform the minimization in a GB solvent [72].

This finding is particularly relevant, considering that the generation of equilibrated MD ensembles and the subsequent free energy analysis on multiple snapshots is computationally intensive, while the generation and analysis of a single minimized structure of a protein ligand complex is relatively fast, and therefore suited for high-throughput virtual screening studies.

The energy minimized structure of compounds 3 and 4 was sketched with ChemDraw Ultra (2D and 3D).

Figure 1 (a) Energy minimized structure of the 683 atom soot model of ref. 1 with the COMPASS force field in Cerius[2].

The results of this study demonstrate that this minimized structure of 26 kDa suffices to convey effective IL-6R neutralization in vitro and in vivo.