Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
First Hyperpolarizability of Collagen Using the Point Dipole Approximation
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0001-8571-1458
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-9123-8174
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-1763-9383
2016 (English)In: Journal of Physical Chemistry Letters, ISSN 1948-7185, E-ISSN 1948-7185, Vol. 7, no 11, 2132-2138 p.Article in journal (Refereed) Published
Resource type
Text
Abstract [en]

The application of localized hyperpolarizabilities to predict a total protein hyperpolarizability is presented for the first time, using rat-tail collagen as a demonstration example. We employ a model comprising the quadratic Applequist point-dipole approach, the so-called LoProp transformation, and a procedure with molecular fractionation using conjugate caps to determine the atomic and bond contributions to the net beta tensor of the collagen [(PPG)(10)](3) triple-helix. By using Tholes exponential damping modification to the dyadic tensor in the Applequist equations, a correct qualitative agreement with experiment is found. The intensity of the beta(HRS) signal and the depolarization ratios are best reproduced by decomposing the LoProp properties into the atomic positions and using Tholes exponential damping with the original damping parameter. Some ramifications of the model for general protein property optimization are briefly discussed.

Place, publisher, year, edition, pages
American Chemical Society , 2016. Vol. 7, no 11, 2132-2138 p.
National Category
Nano Technology
Identifiers
URN: urn:nbn:se:kth:diva-189374DOI: 10.1021/acs.jpclett.6b00721ISI: 000377239200032PubMedID: 27203480Scopus ID: 2-s2.0-84973569757OAI: oai:DiVA.org:kth-189374DiVA: diva2:947198
Note

QC 20160707

Available from: 2016-07-07 Created: 2016-07-04 Last updated: 2016-07-07Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textPubMedScopus

Search in DiVA

By author/editor
Harczuk, IgnatVahtras, OlavÅgren, Hans
By organisation
Theoretical Chemistry and Biology
In the same journal
Journal of Physical Chemistry Letters
Nano Technology

Search outside of DiVA

GoogleGoogle Scholar

Altmetric score

Total: 22 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf