Sentence examples for molecular interaction fields from inspiring English sources

In addition Grid [3] Molecular Interaction Fields (MIFs) can be used to weight and prioritize interacting features.

Molecular Interaction Fields (MIFs) based descriptors can be conveniently used to characterize and compare chromatographic scales.

GRIND methodology, where descriptors are derived from GRID molecular interaction fields (MIF), were used.

The molecular interaction fields (MIF -based analysis of cavities coMIF -based MD findings indicanalysisputative binding site cofprising the same residues determining epitope reorganization.

The effects of acyl donors and 5 molecular interaction fields (steric, electrostatic, hydrophobic, hydrogen bond donor and acceptor fields) on model construction were investigated.

Molecular interaction fields (MIFs) were introduced in computational and medicinal chemistry in the late 1970s to describe the three-dimensional interactions between a molecule and its environment.

Molecular interaction field, density functional, and docking studies of novel potential ferrocene inhibitors of HIV-1 integrase (IN) are reported.

It was created based on detailed molecular interaction field analysis which includes Topomer CoMFA, grid independent analysis and Superstar.

Finally, we build two predictive models via the 3D-QSAR using different molecular alignment and the alignment independent Molecular Interaction Field models.

We have used various computational methodologies including molecular dynamics, density functional theory, virtual screening, ADMET predictions and molecular interaction field studies to design and analyze four novel potential inhibitors of farnesyltransferase (FTase).

With the aim to identify new, potent and selective monoamine oxidase B (MAO-B) inhibitors, molecular interaction field analysis has been applied to a MAO-B complex with 3-acetyl-2,5-diaryl-2,3-dihydro-1,3,4-oxadiazole chemical structure, known as a privileged scaffold for this target.