Sentence examples for modelling and molecular from inspiring English sources

Here, we address this central question in a large sampling of metazoans using comparative genomics, homology modelling and molecular docking.

Using the homology modelling and molecular dynamics, the 3D models of the receptors were built and some aspects of ligand-target interactions were elucidated [1, 2].

In this study, protein-ligand interactions between FLT3 and kinase inhibitors (CEP701, PKC412, sunitinib, imatinib and dasatinib) were obtained through homology modelling and molecular docking.

A combination of homology modelling and molecular docking was used to create a model of the CCR4 receptor in order to investigate potential lead compounds that display antagonistic properties.

Structural modelling and molecular dynamics studies of TASK-1 suggest that the neutral pHo-sensing histidine residue is buried behind the selectivity filter but switches to an extracellular-facing conformation upon protonation [35], [36].

Interesting parallels may be drawn for translational research, for example in pharmacokinetic modelling and molecular imaging.

The differences in binding affinities for MMP-2 and MMP-8 of the three phosphinates have been rationalized by means of modelling studies and molecular dynamics simulations.

Herein, the synthesis, biological evaluation and molecular modelling studies of a series of asymmetrically substituted NDIs are reported.

This study presents new pharmacological and molecular modelling studies on a recently described series of conformationally constrained butyrophenones.

Molecular mechanisms of cell death have been investigated and molecular modelling studies have been performed in order to shed light on the antiproliferative and DNA-recognition processes.

Besides those, a variety of 2D/3D visualization and molecular modelling programs, as well as ab initio, semi-empirical and molecular dynamics codes are packaged by the Debichem in Debian.