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Fast Normal Mode Computations of Capsid Dynamics Inspired by Resonance.

Hyuntae NaGuang Song
Published in: Physical biology (2018)
Increasingly more and larger structural complexes are being determined 
 experimentally. The sizes of these systems pose a formidable computational challenge 
 to the study of their vibrational dynamics by normal mode analysis. To overcome this challenge, this work presents a novel resonance-inspired approach. Tests on large shell structures 
 of protein capsids demonstrate there is a strong
 resonance between the vibrations of a whole capsid and those of individual capsomeres. 
 We then show how this resonance can be taken advantage of to significantly speed up normal 
 mode computations.
Keyphrases
  • energy transfer
  • quantum dots
  • high resolution
  • molecular dynamics simulations
  • small molecule