Amino acid analogues bind to carbon nanotube via π-π interactions: Comparison of molecular mechanical and quantum mechanical calculations

2012 ◽  
Vol 136 (2) ◽  
pp. 025103 ◽  
Author(s):  
Zaixing Yang ◽  
Zhigang Wang ◽  
Xingling Tian ◽  
Peng Xiu ◽  
Ruhong Zhou
Keyword(s):  
Carbon Nanotube ◽  
Amino Acid ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Π Interactions ◽  
Amino Acid Analogues

scholarly journals Theoretical insight of alpha amino acid phenylalanine adsorption on pristine and decorated fullerenes

2019 ◽  
Vol 42 (1) ◽  
pp. 135-142 ◽  
Author(s):  
Mehmet Fatih Kaya ◽  
Özgür Alver ◽  
Cemal Parlak ◽  
Ponnadurai Ramasami
Keyword(s):  
Amino Acid ◽  
Natural Bond Orbital ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Amino Acid Molecule ◽  
Drug Delivery Vehicles ◽  
Delivery Vehicles ◽  
Theoretical Insight ◽  
Alpha Amino Acid ◽  
Interaction Phenomena

Abstract Fullerenes, with their extensive application potentials, have been receiving attention for their possible usage as drug delivery vehicles and devices for sensor technologies. In this work, the optimized molecular geometries, some diagnostic geometric parameters, electronic characteristics, natural bond orbital examinations and the interaction phenomena between C60, Si- or Al-doped C60 and phenylalanine amino acid molecule were investigated by the quantum mechanical calculations. It is observed that the impurity addition and using water as the solvent intensify the interaction between fullerene and amino acid system. These lead to various alterations in the electronic properties and NH stretching values of the clusters studied.

scholarly journals Уменьшение работы выхода при гидрогенизации углеродных нанотрубок в плазме водорода

2018 ◽  
Vol 44 (10) ◽  
pp. 55
Author(s):  
С.В. Булярский ◽  
Д.А. Богданова ◽  
Е.П. Кицюк ◽  
А.В. Лакалин ◽  
А.А. Павлов ◽  
...  
Keyword(s):  
Experimental Data ◽  
Carbon Nanotube ◽  
Plasma Treatment ◽  
Work Function ◽  
Quantum Mechanical ◽  
Hydrogen Chemisorption ◽  
Quantum Mechanical Calculations ◽  
Single Walled Cnts ◽  
Walled Cnts

AbstractExperimental data showing a decrease in the work function of carbon nanotube (CNT) bundles and arrays hydrogenated in hydrogen-containing plasma are presented. This plasma treatment leads to hydrogen chemisorption on CNTs, which results in a work-function decrease from 4.8 to 3.3 eV. The experimental data confirm quantum-mechanical calculations for single-walled CNTs of variable chirality. Calculations indicate that a decrease in the CNT work function depends on both the properties of CNT and the degree of its passivation by hydrogen.

scholarly journals The non-planarity of the benzene molecule in the X-ray structure of the chelated bismuth(iii) heteroboroxine complex is not supported by quantum mechanical calculations

2016 ◽  
Vol 45 (2) ◽  
pp. 462-465 ◽  
Author(s):  
Jindřich Fanfrlík ◽  
Robert Sedlak ◽  
Adam Pecina ◽  
Lubomír Rulíšek ◽  
Libor Dostál ◽  
...  
Keyword(s):  
Benzene Molecule ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
X Ray ◽  
Π Interactions

The competition of two σ-hole(Bi)⋯π interactions is responsible for disorder of the benzene moiety in the crystal of bismuth(iii) heteroboroxine–benzene complex.

Site Specific Incorporation of Amino Acid Analogues into Proteins In Vivo

2000 ◽  
Author(s):  
Anne K. Kowal ◽  
Caroline Kohrer ◽  
Uttam L. RajBhandary
Keyword(s):  
Amino Acid ◽  
Site Specific ◽  
Amino Acid Analogues
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