Sentence examples for molecular structures generated from inspiring English sources

As can be observed, the best predictions are achieved by the models built from 3D molecular structures generated by FROG2 procedure, followed by the results obtained from the methods CORINA, CHEMAXON, RDKIT, OPENBABEL and BALLOON, respectively.

Property values are evaluated by using group contribution methods for each molecular structure generated by a CAPD tool or by using database values.

Based on the known chemical structures of the NPs, all 3D molecular structures were generated using the graphical user interface (GUI) of the MOE software [ 24] running on a Linux workstation with a 3.5GHz Intel Core2 Duo processor.

In the case of the structures generated by molecular dynamics (figure 1-D) the native conformation is in the best 0.5%, ranked #86 out of 15561 structures.

A) BACH energy distributions for sets of structures generated with molecular dynamics simulations for GB3 protein (see Methods): the folded state in explicit solvent (black line), two structures with initial low BACH energy (green and blue lines, respectively).

Additional analysis showed the predicted binding pose of C562-1101 was geometrically and energetically stable over an ensemble of structures generated by molecular dynamic simulations and that many of the intended interactions seen with RIME were maintained.

Comparison of the RDCs with the crystal structure gave only moderate agreement, but an ensemble of structures generated by accelerated molecular dynamics gave much better agreement with the measured RDCs.

PMI specific features were identified and visualized by overlaying molecular imaging data and morphological tissue structures generated by radiological techniques and microscopic images gained from confocal microscopy (Infinite Focus (IFM)).

The automation of chemical analysis by nuclear magnetic resonance (NMR) spins around two problems: the forward problem of predicting the NMR spectra of a given molecule, and the inverse problem of elucidating the molecular structure that generates a given experimental spectrum.

Automated molecular modeling of the 3D structure generated a homology model consisting of eight α-helices and 36 β-sheets that form the catalytic, α/β, and regulatory domains (Fig.  3).

The target structures were prepared in two ways, as a crystal structure and as a final snapshot structure generated by a molecular dynamics simulation.