All-Atom Molecular Dynamics Simulations

With increasing computational power (aka GPU) that can be accessed these days, it is no wonder that performing all-atom molecular dynamics simulation for a longer time, with duplicates and/or triplicates, has become easier.

ResearchBlogging.org
Two publications report all-atom MD data that have significant implication in two diverse areas. The first one is the popular CRISPR-Cas9 system and the second one is Dengue virus.

With these data it should pave way for more insights.

CRISPR-Cas9 all atom simulation (total of 400-600ns data)
Zuo Z, & Liu J (2016). Cas9-catalyzed DNA Cleavage Generates Staggered Ends: Evidence from Molecular Dynamics Simulations. Scientific reports, 5 PMID: 27874072

Entire Dengue viral envelope complex simluation (1 microsecond data)
Marzinek JK, Holdbrook DA, Huber RG, Verma C, & Bond PJ (2016). Pushing the Envelope: Dengue Viral Membrane Coaxed into Shape by Molecular Simulations. Structure (London, England : 1993), 24 (8), 1410-20 PMID: 27396828

References:

  1. https://www.sciencedaily.com/releases/2017/01/170111131105.htm
  2. http://www.research.a-star.edu.sg/research/7645/molecular-movie-reels-viral-envelope-into-shape
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