Juan R. Perilla, Jodi A. Hadden, Boon Chong Goh, Christopher G. Mayne, and
Klaus Schulten.
All-atom molecular dynamics of virus capsids as drug targets.
Journal of Physical Chemistry Letters, 7:1836-1844, 2016.
(PMC: PMC4876486)
PERI2016
Virus capsids are protein shells that package the viral genome. Although their morphology
and biological functions can vary markedly, capsids often play critical roles in regulating
viral infection pathways. A detailed knowledge of virus capsids, including their dynamic
structure, interactions with cellular factors, and the specific roles they play in the
replication cycle, is imperative for the development of antiviral therapeutics. The following
perspective introduces an emerging area of computational biology that focuses on the
dynamics of virus capsids and capsid-protein assemblies, with particular emphasis on the
effects of small-molecule drug binding on capsid structure, stability, and allosteric
pathways. When performed at chemical detail, molecular dynamics simulations can reveal
subtle changes in virus capsids induced by drug molecules a fraction of their size. Here, the
current challenges of performing all-atom capsid-drug simulations are discussed, along
with an outlook on the applicability of virus capsid simulations to reveal novel drug targets.
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