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In this work we used steered molecular dynamics to study the mechanical unfolding of 10FNIII under tensile force applied at this RGD site.
To further confirm our results, we used steered molecular dynamics (SMD) to pull the termini of TRPV1-ARD and reveal stable regions during protein mechanical unfolding in silico.
The Centre has focused on ion implantation techniques using steered and focused mass separated ion beams.
We also discuss how this tool can be used to analyze reactions in biomolecules using steered molecular dynamics simulations.
In this work, we have studied the tensile deformation mechanisms of prion and non-prion amyloid fibrils by using steered molecular dynamics simulations.
For instance, our previous study [23] has reported the mechanical deformation mechanism of human islet amyloid polypeptide (hIAPP) fibrils by using steered molecular dynamics (SMD) simulations.
Umbrella sampling windows are generated using steered MD simulations with a force of 30 kcal/mol/Å applied to pull the fullerene out of the binding site.
Stiffness tailoring of laminated composite structures using steered fibre tows is a design method that maximally uses the directional properties of composite materials.
This article describes results on using steered molecular dynamics (SMD) simulations and experimental single-molecule force spectroscopy (SMFS) to investigate the relationship between hydrogen bonding and mechanical stability of a series of homodimeric β-sheet mimics.
As in our studies outlined in C5 C8 Bond Formation, the C2 C9 reaction coordinate was mapped out using steered MD simulations with an interval of 0.1 Å between adjacent windows covering a distance interval of [4.5 Å, 1.4 Å].
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