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Showing 1 to 2 of 2 for “"molecular dynamics simulated annealing"”.
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Secondary structure determination of insect neuropeptides using high-resolution nuclear magnetic resonance and various molecular mechanics calculations
… magnetic resonance (NMR) techniques and various molecular mechanics computations. The interproton distances and φ torsion angles obtained from the NMR data were used to constrain the peptides in subsequent Monte Carlo and molecular dynamics (simulated annealing) calculations. The results of these …
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Modeling Peptide-binding Interactions and Polymer-binding Interactions and their Role in Mass Spectrometry
… glycine that had only one dissociation channel). Molecular dynamics simulated annealing calculations were carried on the gas phase complexes to understand further the energetic and entropic effects involved as well as the 3D conformation of these complexes. Valuable insight information was found …