Amino acid analogues bind to carbon nanotube viaππ - Interactions: Comparison of molecular mechanical and quantum mechanical calculations

Journal of Chemical Physics

Volumn 136, Issue 2, 2012, Pages

  Yang, Zaixing ^a,b   Wang, Zhigang ^c   Tian, Xingling ^a   Xiu, Peng ^a,b   Zhou, Ruhong ^d  

^a ZHEJIANG UNIVERSITY   (China)

^b ZHEJIANG UNIVERSITY   (China)

^c JILIN UNIVERSITY   (China)

^d IBM T J WATSON RESEARCH CENTER   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AROMATIC MOLECULES; AROMATIC RESIDUES; AROMATIC RINGS; BINDING PATTERN; DENSITY FUNCTIONAL TIGHT BINDING METHOD; DISPERSION CORRECTION; ENERGY DIFFERENCES; FIXED CHARGES; FORCE FIELDS; GASPHASE; LARGE-SCALE MODELING; MOLECULAR FORCE FIELD; MOLECULAR MECHANICALS; POLARIZABILITIES; QUANTUM MECHANICAL; QUANTUM-MECHANICAL CALCULATION; SINGLE-WALLED; STACKING INTERACTION; VAN DER WAALS;

AMINO ACIDS; AROMATIC COMPOUNDS; AROMATIZATION; BENZENE; BINDING ENERGY; QUANTUM THEORY; VAN DER WAALS FORCES;

CARBON NANOTUBES;

AMINO ACID; CARBON NANOTUBE;

ARTICLE; BINDING SITE; CHEMISTRY; COMPARATIVE STUDY; QUANTUM THEORY;

AMINO ACIDS; BINDING SITES; NANOTUBES, CARBON; QUANTUM THEORY;

EID: 84855930678     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3675486     Document Type: Article

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82. See supplementary material at http://dx.doi.org/10.1063/1.3675486 E-JCPSA6-136-036202 for analysis of interaction energies of benzene dimer with different configurations for OPLSAA and CHARMM force fields, complete lists of interaction energies and equilibrium distances of benzene dimer obtained by different methods, nonbonded parameters for aromatic amino acid analogues in MM calculations, snapshots of equilibrium binding structures predicted by QM calculations, and comparison of equilibrium binding structures predicted by QM and MM calculations for the edge configuration.