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Communication
Optimal Atomistic Modifications of Material Surfaces: Design of Selective Nesting Sites for Biomolecules
Article first published online: 27 FEB 2007
DOI: 10.1002/smll.200600433
Copyright © 2007 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Additional Information
How to Cite
Wang, B. and Král, P. (2007), Optimal Atomistic Modifications of Material Surfaces: Design of Selective Nesting Sites for Biomolecules. Small, 3: 580–584. doi: 10.1002/smll.200600433
Publication History
- Issue published online: 22 MAR 2007
- Article first published online: 27 FEB 2007
- Manuscript Revised: 8 DEC 2006
- Manuscript Received: 20 AUG 2006
- Abstract
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Keywords:
- ab initio calculations;
- biomolecules;
- doping;
- nanobiotechnology;
- peptides
Graphical Abstract
A methodology of optimal modification of material surfaces is developed to design selective nesting sites for inorganic, organic, and biological molecules. Surfaces are modified by atomic dopants and charged ligands in such a way that the created local electric fields form selective Coulombic traps for the adsorbed molecules. The methodology is demonstrated by molecular dynamics simulations of short peptides docked in nesting sites designed on graphene sheets substitutionally doped with B and N atoms. The image shows the electrostatic potential distribution of a docked peptide.