Change search
ReferencesLink to record
Permanent link

Direct link
Enhancement of Internal Motions of Lysozyme through Interaction with Gold Nanoclusters and its Optical Imaging
Show others and affiliations
2015 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 119, no 1, 653-664 p.Article in journal (Refereed) Published
Abstract [en]

Understanding the interaction of gold nanoclusters with proteins has important ramifications in various fields. We present a study of the interaction between gold nanoclusters and lysozyme investigated using classical molecular dynamics and center-of-mass pulling simulations. The results reveal that the gold nanoclusters induce significant structural changes in lysozyme. Because the internal motions of lysozyme are related to its function, the changes in these internal motions have been quantified using principal component analysis of the molecular dynamics trajectories. The internal motions of lysozyme that are important for its function have been altered because of the interaction with the gold nanocluster. We have also explored how these induced changes in the lysozyme structure affect specific optical properties of the gold nanocluster using the complex polarization propagator method within the time-dependent density functional theory framework, which is of relevance for studies of the optical imaging of lysozyme using gold nanoclusters as molecular probes.

Place, publisher, year, edition, pages
2015. Vol. 119, no 1, 653-664 p.
Keyword [en]
Density functional theory, Enzymes, Gold, Gold compounds, Molecular dynamics, Motion analysis, Multilayers, Optical image storage, Optical properties, Principal component analysis, Classical molecular dynamics, Complex polarization propagator, Gold nanocluster, Molecular dynamics trajectories, Molecular Probes, Optical imaging, Specific optical properties, Time dependent density functional theory
National Category
Chemical Sciences
URN: urn:nbn:se:kth:diva-160751DOI: 10.1021/jp508582cISI: 000347744700071ScopusID: 2-s2.0-84920702327OAI: diva2:791703
Swedish National Infrastructure for Computing (SNIC), SNIC 023/07-18

QC 20150302

Available from: 2015-03-02 Created: 2015-02-27 Last updated: 2015-03-02Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Search in DiVA

By author/editor
Murugan, N. ArulÅgren, Hans
By organisation
Theoretical Chemistry and Biology
In the same journal
The Journal of Physical Chemistry C
Chemical Sciences

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 15 hits
ReferencesLink to record
Permanent link

Direct link