1887
banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
Amino acid analogues bind to carbon nanotube via π-π interactions: Comparison of molecular mechanical and quantum mechanical calculations
Rent:
Rent this article for
USD
10.1063/1.3675486
/content/aip/journal/jcp/136/2/10.1063/1.3675486
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/2/10.1063/1.3675486

Figures

Image of Scheme 1.
Scheme 1.

Schematic representation of θ used in Table VI for Phe, Tyr, Trp, and benzene [(a–d), respectively], using the QM predicted equilibrium structures for illustration.

Image of FIG. 1.
FIG. 1.

Investigated configurations of model aromatic complexes. For benzene dimer (left), four configurations are considered: parallel-displaced C 2h (PD), T-shaped tilted C s (TT), sandwich D 6h (S), and T-shaped C 2v (T). For indole-benzene complex (right), two configurations are considered: parallel-displaced (flat) and T-shaped (edge).

Image of FIG. 2.
FIG. 2.

Initial arrangements of the system (side view), using the tryptophan analogue for illustration. Left and right panels show “flat” and “edge” configurations, with the aromatic rings parallel and perpendicular to the carbon nanotube (CNT) surface, respectively. The CNT used here is a hydrogen-terminated (5,5) armchair nanotube.

Image of FIG. 3.
FIG. 3.

Mapping the interaction energy landscapes for aromatic molecule-CNT complexes with molecular mechanical (MM) calculations, using tryptophan analogue with “flat” configuration and AMBER force field for illustration. (a) Schematic representation of three reaction coordinates used for mapping interaction energy landscapes, d, ϕ, and ψ, where d is the ring-CNT distance, and ϕ and ψ are the angles of aromatic ring rotating along the surface normal and CNT axis, respectively. (b–d) Interaction energy (in kcal/mol) landscapes with three different pairs of reaction coordinates (d, ϕ), (d, ψ), and (ϕ, ψ), respectively. For each landscape, the third reaction coordinate is kept at the optimal position of the final equilibrium structure.

Image of FIG. 4.
FIG. 4.

Snapshots of the equilibrium structures predicted by different methods for Phe, Tyr, Trp, and benzene [(a–d), respectively] for “flat” configuration, shown in top view.

Tables

Generic image for table
Table I.

Comparison of interaction energies (kcal/mol) of benzene dimer (A) and benzene-indole complex (B) obtained by different quantum mechanical (QM) methods.

Generic image for table
Table II.

Comparison of equilibrium distances (Å) of benzene dimer obtained by different methods.a

Generic image for table
Table III.

Comparison of QM and MM calculated interaction energies (kcal/mol) of binding for aromatic molecules.a

Generic image for table
Table IV.

Comparison of QM and MM calculated interaction energies (in kcal/mol) between aromatic molecules and CNTs based on the equilibrium structures predicted by QM calculations.a

Generic image for table
Table V.

Maximal induced charges on atoms of CNT and induction energies due to aromatic molecules-CNT binding.a

Generic image for table
Table VI.

Geometrical parameters of equilibrium binding structures for “flat” configuration.a

Loading

Article metrics loading...

/content/aip/journal/jcp/136/2/10.1063/1.3675486
2012-01-10
2014-04-24
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Amino acid analogues bind to carbon nanotube via π-π interactions: Comparison of molecular mechanical and quantum mechanical calculations
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/2/10.1063/1.3675486
10.1063/1.3675486
SEARCH_EXPAND_ITEM