Sentence examples for molecular dynamics analyses from inspiring English sources

Molecular dynamics analyses provided information on the dynamic behavior of protein-substrate interactions and on the role played by the solvent in RpfB function.

Molecular dynamics analyses lead the structures to a more native like coordination.

Molecular dynamics analyses suggest that the basis for gain in antifreeze activity is the formation of ice-like waters on the mutated protein surface.

Analysis of such events requires high-resolution 3D structures of the different conformations coupled with molecular dynamics analyses describing the conformational pathways.

Molecular dynamics analyses of defect-free aluminum single crystals subject to bending are carried out to investigate dislocation nucleation from free surfaces.

To help with discovery of PDE9 inhibitors, we performed mutagenesis, kinetic, crystallographic, and molecular dynamics analyses on the active site residues of Gln453 and its stabilizing partner Glu406.

Molecular dynamics modeling analyses suggest that the increase in H209N thermostability may beattributed to a higher number of short helices and salt bridges, which displayed a positive charge in the catalytic core, stabilizing its tertiary structure.

It was observed from the molecular dynamics trajectory analyses that the conformational transitions between the "bellflower" and "pinwheel" modes were detected for phospholamban.

Structural and molecular dynamics simulation analyses of GES-1 and GES-5 have demonstrated that acylation of either of these enzymes by a carbapenem antibiotic results in the displacement of the deacylating water from their active sites.

Here, we performed fluorescence-binding studies and inhibition assay combined with molecular docking and molecular dynamics (MD) simulation analyses to determine the binding affinity of two synthesized triazolo-pyrimidine urea derived (TPUI and TPUII) compounds with CAIX and CAII.

This paper discusses several important issues in a molecular dynamics simulation for analysing carbon nanotubes and their mechanical properties.