Nanomaterials are good candidates for the design of novel components with biomedical applications. For example, nano-patterned substrates may be used to immobilize protein molecules in order to integrate them in biosensing units. Here, we perform long MD simulations (up to 200 ns) using an explicit solvent and physiological ion concentrations to characterize the adsorption of bovine serum albumin (BSA) onto a nano-patterned graphite substrate. We have studied the effect of the orientation and step size on the protein adsorption and final conformation. Our results show that the protein is stable, with small changes in the protein secondary structure that are confined to the contact area and reveal the influence of nano-structuring on the spontaneous adsorption, protein-surface binding energies, and protein mobility. Although van der Waals (vdW) interactions play a dominant role, our simulations reveal the important role played by the hydrophobic lipid-binding sites of the BSA molecule in the adsorption process. The complex structure of these sites, that incorporate residues with different hydrophobic character, and their flexibility are crucial to understand the influence of the ion concentration and protein orientation in the different steps of the adsorption process. Our study provides useful information for the molecular engineering of components that require the immobilization of biomolecules and the preservation of their biological activity.
Skip Nav Destination
Article navigation
7 June 2017
Research Article|
June 02 2017
Albumin (BSA) adsorption onto graphite stepped surfaces
Pamela Rubio-Pereda;
Pamela Rubio-Pereda
a)
1
Instituto de Ciencia de Materiales de Madrid (ICMM), CSIC
, c/ Sor Juana Inés de la Cruz 3, E-28049 Madrid, Spain
2
Centro de Investigación Científica y de Educación Superior de Ensenada 3918
, 22860 Ensenada, Baja California, Mexico
Search for other works by this author on:
J. G. Vilhena
;
J. G. Vilhena
a)
1
Instituto de Ciencia de Materiales de Madrid (ICMM), CSIC
, c/ Sor Juana Inés de la Cruz 3, E-28049 Madrid, Spain
3Departamento de Física Teórica de la Materia Condensada,
Universidad Autónoma de Madrid
, E-28049 Madrid, Spain
4Department of Macromolecular Structures, Centro Nacional de Biotecnología, Consejo Superior de Investigaciones Científicas, 28049 Cantoblanco, Madrid,
Spain
Search for other works by this author on:
Noboru Takeuchi;
Noboru Takeuchi
5Centro de Nanociencias y Nanotecnología,
Universidad Nacional Autónoma de México
, 22800 Ensenada, Baja California, Mexico
Search for other works by this author on:
Pedro A. Serena;
Pedro A. Serena
1
Instituto de Ciencia de Materiales de Madrid (ICMM), CSIC
, c/ Sor Juana Inés de la Cruz 3, E-28049 Madrid, Spain
Search for other works by this author on:
Rubén Pérez
Rubén Pérez
b)
3Departamento de Física Teórica de la Materia Condensada,
Universidad Autónoma de Madrid
, E-28049 Madrid, Spain
6Condensed Matter Physics Center (IFIMAC),
Universidad Autónoma de Madrid
, E-28049 Madrid, Spain
Search for other works by this author on:
a)
P. Rubio-Pereda and J. G. Vilhena contributed equally to this work.
b)
Electronic mail: [email protected]
J. Chem. Phys. 146, 214704 (2017)
Article history
Received:
January 28 2017
Accepted:
May 10 2017
Citation
Pamela Rubio-Pereda, J. G. Vilhena, Noboru Takeuchi, Pedro A. Serena, Rubén Pérez; Albumin (BSA) adsorption onto graphite stepped surfaces. J. Chem. Phys. 7 June 2017; 146 (21): 214704. https://doi.org/10.1063/1.4984037
Download citation file:
Pay-Per-View Access
$40.00
Sign In
You could not be signed in. Please check your credentials and make sure you have an active account and try again.
Citing articles via
DeePMD-kit v2: A software package for deep potential models
Jinzhe Zeng, Duo Zhang, et al.
CREST—A program for the exploration of low-energy molecular chemical space
Philipp Pracht, Stefan Grimme, et al.
Related Content
Kinetics of protein adsorption on gold nanoparticle with variable protein structure and nanoparticle size
J. Chem. Phys. (October 2015)
Albumin conformational change and aggregation induced by nanostructured apatites
Biointerphases (May 2017)
Cationized albumin-biocoatings for the immobilization of lipid vesicles
Biointerphases (December 2010)
Computational study of antioxidant activity and bioavailability of papua red fruit (Pandanus conoideus Lam.) flavonoids through docking toward human serum albumin
AIP Conf. Proc. (June 2019)
Modeling the accessibility of the interaction of clonazepan to albumins
AIP Conference Proceedings (December 2016)