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Free molecular dynamics and free energy simulations have been carried out to characterize the dynamics and energetics of the conformational change from a flat ...
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Through the simulation we have established that an octamer is stable enough to be a seed and that the driving force for stabilization is the hydrophobic effect.
From the simulations, it is clear that the first factor determining β-sheet folding is the amino acid sequence. The selection of the turn residues has a ...
Missing: modeling. | Show results with:modeling.
Free molecular dynamics and free energy simulations have been carried out to characterize the dynamics and energetics of the conformational change from a flat ...
The simulation results show that the smaller radius of gyration was achieved by the protein with the higher proportion of β-sheet secondary structure.
We have studied the unfolding and refolding pathway of a β-hairpin fragment of protein G by using molecular dynamics.
Conclusions. MD simulation of proline-substituted structures showed that removal of proline residues induces directional elongation of the β-sheet. The extended ...
Apr 28, 2009 · The assembly dynamics of two β sheets with different initial separation distances are explored by multiple all-atom molecular dynamics ...
Apr 19, 2024 · In this paper we use molecular dynamics to understand the sequence- and enantiomer-dependent structures by comparisons between rippled β-sheet ...
The alpha-helix to beta-sheet transition ( 𝛼 − 𝛽 transition) is a universal deformation mechanism in alpha-helix rich protein materials such as wool, hair, ...