Sentence examples for molecular modeling based from inspiring English sources

Molecular modeling based upon the density functional theory (DFT) indicated that hydrogen bond interactions may take place between sulfone oxygen groups with NH groups of the PBI.

The development of aliskiren, the first orally effective renin inhibitor, utilized molecular modeling based upon X-ray crystallographic analysis of renin's active site to design a potent, low molecular weight renin inhibitor with improved bioavailability (∼2.6%).

A series of potential peptide ligands for the anti-carbohydrate antibody SYA/J6, directed against Shigella flexneri Y, was designed by molecular modeling based on a crystal structure of the antibody complex with a carbohydrate-mimetic peptide.

Molecular modeling based computational approaches can shed light onto the atomic level details of gene delivery systems, thus provide valuable input that cannot be readily obtained with experimental techniques.

Extensive molecular modeling based on crystallographic data was used to aid the design of synthetic analogues of the fungicidal naturally occurring respiration inhibitors crocacins A and D, and an inhibitor binding model to the mammalian cytochrome bc1 complex was constructed.

Molecular modeling, based on the OXA-1 crystal structure, suggested interaction of the aryl groups with the hydrophobic elements of the enzyme's active site and polar interaction of the keto and phosphonate groups with the active site residues Ser 115, Lys 212 and Thr 213 and with the non-conserved Ser 258.

a, Chemical structure of 3. b, Molecular models based on density functional theory calculations for the incorporation of four water molecules into a hexameric aggregate of 3. Hydrogen atoms, apart from those engaged in hydrogen bonding, are omitted for clarity.

We use a molecular model based on atomistic simulations called 2-shell water coordination number to predict the oxidation rates for several model proteins and therapeutic candidates.

Using molecular modelling based on HF/6-31G∗ ab initio calculation the activation of O2 on the surfaces of these complexes has been modeled.

The structure of the networks was predicted with a molecular model based on a mean field approach (recursive model) taking into account the initial composition of the reactants.

A rough approach to the molecular structure of the complex by molecular modelling based on the experimental findings yielded a molecule that was useful for understanding the physicochemical behaviour of Compd. 1.