Isometrically invariant and allosterically aware description of deformable macromolecular surfaces: Application to the viral neuraminidase

Download
  1. Get@NRC: Isometrically invariant and allosterically aware description of deformable macromolecular surfaces: Application to the viral neuraminidase (Opens in a new window)
DOIResolve DOI: http://doi.org/10.1016/j.vaccine.2015.08.098
AuthorSearch for: ; Search for:
TypeArticle
Journal titleVaccine
ISSN0264-410X
Volume33
Issue48
Pages69306937
Subjectmacromolecular surface; description; neuraminidase; allosteric; deformable; heat kernel; fractional
AbstractMotivation: The macromolecular surfaces associated with proteins and macromolecules play a key role in determining their functionality and interactions, and are also of importance in structural analysis and classification. As a result of their interaction with their environment, the macromolecular surfaces experience random conformational deformations. Consequently, a realistic description of the molecular surface must be invariant under these deformations. Further, the motion associated with disconnected regions on the molecular surface may be correlated. This property is known as the allosteric effect. In this paper, we address these two requirements. To this end, we propose an approach based on discrete differential geometry and the fractional Fokker–Planck equation which provides an isometrically invariant and allosteric aware description of macromolecular surfaces. Our method is applied to the influenza neuraminidase.
Publication date
PublisherElsevier
LanguageEnglish
AffiliationInformation and Communication Technologies; National Research Council Canada
Peer reviewedYes
NPARC number23001548
Export citationExport as RIS
Report a correctionReport a correction
Record identifier7d2ab27c-4d14-47cf-8b3a-426fea88e9bd
Record created2017-03-03
Record modified2017-03-03
Bookmark and share
  • Share this page with Facebook (Opens in a new window)
  • Share this page with Twitter (Opens in a new window)
  • Share this page with Google+ (Opens in a new window)
  • Share this page with Delicious (Opens in a new window)