Polypeptide A9K at nanoscale carbon: a simulation study

Literature Information

Publication Date 2015-09-08
DOI 10.1039/C5CP04565G
Impact Factor 3.676
Authors

Vitaly V. Chaban, Andre Arruda, Eudes Eterno Fileti


View Original

Abstract

The amphiphilic nature of surfactant-like peptides is responsible for their propensity to aggregate at the nanoscale. These peptides can be readily used for a non-covalent functionalization of nanoparticles and macromolecules. This work reports an observation of supramolecular ensembles consisting of ultrashort carbon nanotubes (USCNTs), graphene (GR) and A9K polypeptides formed by lysine and arginine. The potential of mean force (PMF) is used as a major descriptor of the CNT–A9K and GR–A9K binding process, supplementing structural data. The phase space sampling is performed by multiple equilibrium molecular dynamics simulations with position restraints, where applicable. Binding in all cases was found to be thermodynamically favorable. Encapsulation in the (10,10) USCNT is particularly favorable. The curvature of the external surface does not favor binding. Thus, binding of A9K at GR is stronger than its binding at the outer sidewall of USCNTs. Overall, the presented results favor non-covalent functionalization of nanoscale carbons that are considered interesting in the fields of biomaterials, biosensors, biomedical devices, and drug delivery systems.

Related Literature

Identifying the charge generation dynamics in Cs+-based triple cation mixed perovskite solar cells

Manuel Salado, Ramesh K. Kokal, Laura Calio, Samrana Kazim, Melepurath Deepa, Shahzada Ahmad

2017-07-27 Paper

DOI: 10.1039/C7CP03760K

New insights into water photooxidation on reductively pretreated hematite photoanodes

Dejan Cibrev, Massimo Tallarida, Chittaranjan Das, Teresa Lana-Villarreal, Dieter Schmeisser, Roberto Gómez

2017-07-31 Paper

DOI: 10.1039/C7CP03958A

Metal-doped ceria nanoparticles: stability and redox processes

Alberto Figueroba, Albert Bruix, Gábor Kovács

2017-07-25 Paper

DOI: 10.1039/C7CP02820B

Piezoelectricity enhancement and bandstructure modification of atomic defect-mediated MoS2 monolayer

Sheng Yu, Quinton Rice, Tikaram Neupane, Bagher Tabibi, Qiliang Li, Felix Jaetae Seo

2017-08-15 Paper

DOI: 10.1039/C7CP04385F

Coherent and incoherent phonon transport in a graphene and nitrogenated holey graphene superlattice

Xinyu Wang, Man Wang, Yang Hong, Zongrong Wang, Jingchao Zhang

2017-08-14 Paper

DOI: 10.1039/C7CP04219A

Ionic liquids for metal extraction from chalcopyrite: solid, liquid and gas phase studies

O. Kuzmina, D. Godfrey, T. Albrecht, T. Welton

2017-07-26 Paper

DOI: 10.1039/C7CP03540C

How active sites facilitate charge-transfer interactions of silver and gold clusters with TCNQ?

Jing Chen, Zhixun Luo, Jiannian Yao

2017-07-25 Paper

DOI: 10.1039/C7CP02538F

Spectroscopic characterization of the on-surface induced (cyclo)dehydrogenation of a N-heteroaromatic compound on noble metal surfaces

I. Palacio, A. L. Pinardi, J. I. Martínez, A. Preobrajenski, A. Cossaro, A. Jancarik, I. Stará, I. Starý, J. Méndez, J. A. Martín-Gago, M. F. López

2017-07-31 Paper

DOI: 10.1039/C7CP03955G

Investigation of electronic transport under mechanical strain in a molecular junction composed of a polyyne bridge connected to SWCNT electrodes

S. M. Corrêa, D. F. S. Ferreira, M. R. S. Siqueira, J. C. Reis-Silva, J. F. P. Leal, C. A. B. da Silva, Jr, J. Del Nero

2017-07-31 Paper

DOI: 10.1039/C7CP03080K

Evidence for coherent mixing of excited and charge-transfer states in the major plant light-harvesting antenna, LHCII

Charusheela Ramanan, Marco Ferretti, Henny van Roon, Vladimir I. Novoderezhkin, Rienk van Grondelle

2017-08-03 Paper

DOI: 10.1039/C7CP03038J

You might also like

Compound Q&A

Is 6-(3-Fluorophenyl)picolinic acid (CAS: 887982-40-3) safe?

6-(3-Fluorophenyl)picolinic acid is generally considered safe for laboratory use...

887982-40-36-(3-Fluorophenyl)pi...
Compound Q&A

What industries use (3R)-3-Pyrrolidinol (CAS: 2799-21-5)?

(3R)-3-Pyrrolidinol is used in the pharmaceutical industry as a precursor for dr...

2799-21-5(3R)-3-Pyrrolidinol
Compound Q&A

What precautions should be taken when handling (4R,5R)-4,5-Diethoxycarbonyl-2,2-dimethyldioxolane (CAS: 59779-75-8)?

When handling (4R,5R)-4,5-Diethoxycarbonyl-2,2-dimethyldioxolane (CAS: 59779-75-...

59779-75-8(4R,5R)-4,5-Diethoxy...
Compound Q&A

How is 1-(6-Chloroimidazo[1,2-b]pyridazin-3-yl)ethanone (CAS: 90734-71-7) typically synthesized?

1-(6-Chloroimidazo[1,2-b]pyridazin-3-yl)ethanone is often synthesized via a mult...

90734-71-71-(6-Chloroimidazo[1...
Compound Q&A

What is the market or research trend for N-Ethyl-3,4-dimethylbenzylamine (CAS: 39180-83-1)?

The market for N-Ethyl-3,4-dimethylbenzylamine (CAS: 39180-83-1) remains steady,...

39180-83-1N-Ethyl-3,4-dimethyl...
Compound Q&A

What is Tert-butyl 3-(pyrrolidin-1-yl)azetidine-1-carboxylate (CAS: 1019008-21-9)?

Tert-butyl 3-(pyrrolidin-1-yl)azetidine-1-carboxylate is a chemical compound wit...

1019008-21-9Tert-butyl 3-(pyrrol...
Compound Q&A

What regulatory guidelines apply to 1-Bromo-3-chloro-2,4-dimethoxybenzene (CAS: 1228956-93-1)?

1-Bromo-3-chloro-2,4-dimethoxybenzene (CAS: 1228956-93-1) falls under the classi...

1228956-93-11-Bromo-3-chloro-2,4...
Compound Q&A

Is 8-Bromo-2-methyl-3,4-dihydroisoquinolin-1(2H)-one (CAS: 1368622-07-4) safe?

The safety of 8-Bromo-2-methyl-3,4-dihydroisoquinolin-1(2H)-one (CAS: 1368622-07...

1368622-07-48-Bromo-2-methyl-3,4...
Compound Q&A

Is Benzyl [(3S)-2,6-dioxo-3-piperidinyl]carbamate (CAS: 22785-43-9) safe?

Benzyl [(3S)-2,6-dioxo-3-piperidinyl]carbamate is generally safe when handled wi...

22785-43-9Benzyl [(3S)-2,6-dio...
Compound Q&A

How should 1-{[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonyl}pyrrolidine (CAS: 928657-21-0) be stored?

1-{[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonyl}pyrrolidine s...

928657-21-01-{[4-(4,4,5,5-Tetra...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.