Sentence examples for binding pathways from inspiring English sources

Molecular dynamics with explicit solvent is a low-throughput technique for the characterization of flexible binding sites and accurate evaluation of binding pathways, kinetics, and thermodynamics.

In addition, multiple binding pathways of cations to a two-layered 15-mer thrombin-binding quadruplex aptamer have been shown with the use of a sum of microsecond molecular simulation (Reshetnikov et al., 2011).

In this work we report, for the first time, the use of a supervised molecular dynamics approach to explore the possible protein-peptide binding pathways within a timescale reduced up to three orders of magnitude compared with classical molecular dynamics.

An accurate evaluation of the ligand binding pathways into this receptor at molecular level may play a key role in the design of new molecules with more desirable properties and reduced side effects.

As a result of innovation in accelerator processors and high-throughput protocols, the cost of molecular dynamics sampling has been dramatically reduced and we argue that molecular dynamics simulation is now placed to become a key technology for in silico drug discovery in terms of binding pathways, poses, kinetics and affinities.

In the part of Bioinformatics Classification, all SNPs are classified into two distinct sets (the strong- and the weak-clue sets) based on biological knowledge such as SNPs, genes, microRNA binding, pathways and PPIs, integrated from various bioinformatics databases.

As described in a previous MD study [33], such sites correspond to poses on the binding pathway leading to the primary site.

No matter the G-quadruplex is in a free form or becomes completely bound by two K+ ions, the top gate area appeared larger than the bottom one, suggesting that the top gate is a preferred K+ binding pathway.

Chang et al. [12] studied the binding pathway of a cyclic urea inhibitor XK263 and a substrate using CG MD simulations.

This set of sites spans the whole length of the molecule suggesting that dityrosine formation facilitates zinc transport by forming the shielded binding pathway for the C-terminal part of the transporter.

In addition, the MBD forms a discrete dimer on DNA via a noncooperative binding pathway.