Sentence examples for molecular models carry from inspiring English sources

Molecular models carry the advantage that individual compounds and reactions are often the building blocks for therapeutic development.

The geometry optimizations of these molecular models were carried out using density functional theory (DFT) calculations provided by Gaussian 09.

All molecular modeling was carried out using the software, MOE [49].

Computational predictions and molecular modeling were carried out using PROPKA server and SWISS-MODEL server, respectively.

All molecular modelling was carried out on a Linux workstation with a 3.5 GHz Intel Core2 Duo processor.

Molecular modelling was carried out by computing selected descriptors related to drug absorption, distribution, metabolism, excretion and toxicity (ADMET).

All molecular modelling was carried out on a Linux workstation running on a 3.5 GHz Intel Core2 Duo processor (Santa Clara, USA).

In addition, molecular modeling was carried out to understand how ghrelin binds with CocH3, showing that ghrelin binds with CocH3 in a similar mode as ghrelin binding with wild-type human BChE.

To understand the species selectivity in a series of α-methyl-α-phenoxy carboxylic acid PPARα/γ dual agonists (1 11), structure-based molecular modeling was carried out in the ligand binding pockets of both human and mouse PPARα.

Molecular modeling was carried out through docking the designed compounds into the COX-2 binding site to predict if these compounds have analogous binding mode to the COX-2 inhibitors.

Complementary experiments such as O2-TPD, H2O-TPD and IR, supported by DFT molecular modeling were carried out to elucidate the role of topological irregularities such as corners, steps, edges on the principal reaction events in dry and wet environment.