Sentence examples for by molecular modeling using from inspiring English sources

Therefore, we have determined some parameters of three cationic surfactants by molecular modeling, using the CHEM 3D bio.

To address this issue, the patterns of p524, p530, p509 bound to I-Ag7 were determined by molecular modeling using the structural framework of GAD peptide p207 (GAD207–220) bound to I-Ag7 [49].

Several of these mutations alter amino acid residues that localize to the active site of the UBIAD1 prenyltransferase domain as determined by molecular modeling using structural models of bacterial and archaeal UbiA prenyltransferases (Bräuer et al., 2004, 2008; Nickerson et al., 2010; Cheng and Li, 2014; Huang et al., 2014).

The I2 binding domain on B-CK was predicted by molecular modelling using the SiteFinder option within MOE.

A possible binding mode was investigated by molecular modelling, using the available crystal structure of sGCcat (pdb code 3uvj).

An alternative model of FXR1P Nt-KH1 was reconstructed by molecular modelling using the NMR structure of FMRP NDF (PDB number 2BKD) and the crystal structure of FMRP KH1 (PDB number 2QND).

Analogues 70– 73 and their derivatives were further explored by docking and comparative molecular modeling using the X-ray structure of 69 bound to T. cruzi CYP51.

The stability of the molecule was evaluated by molecular modeling aimed at future molecule production for use in diagnosis and vaccination trials.

Thirty-six propertyhemical property descriptors were calculated by standard molecular modeling and used to establish QSRR and predict the retention data by artificial neural network (ANN).

In a previous work we designed a mimetic peptide possessing a significant aggregation modulating effect by means of a molecular modeling study, using a pentameric model as a molecular target.

The effects of the mutations on enantioselectivity were further explored through molecular modeling by using a tetrahedral intermediate model.