Nature-Inspired Construction of Two-Dimensionally Self-Assembled Peptide on Pristine Graphene

No, Young Hyun; Kim, Nam Hyeong; Gnapareddy, Bramaramba; Choi, Boyoon; Kim, Yong Tae; Dugasani, Sreekantha Reddy; Lee, One Sun; Kim, Kook Han; Ko, Young Seon; Lee, Seung-Woo; Lee, Sang Woo; Park, Sungha; Eom, Kilho; Kim, Yong Ho

doi:10.1021/acs.jpclett.7b00996

Cited by 23 publications

(16 citation statements)

References 29 publications

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“…On the other hand, a better conservation in the total helical content is observed in the multi-segment system, implying a protective collective action of the peptides. More recently, No et al ( 2017 ) reported nature-inspired two-dimensional peptide self-assembly on G via optimization of peptide−peptide and peptide−G interactions. Atomistic simulations determined the optimal peptide sequence that leads to peptide self-assembly on G, suggesting that the optimal peptide sequence minimizes the peptide−G interaction energy and also the peptide−peptide interaction energy, resulting in stable complexes on G.…”

Section: Computational Modeling and Simulations Of Graphene-interactimentioning

confidence: 99%

Interfacing Graphene-Based Materials With Neural Cells

Bramini

Alberini

Colombo

et al. 2018

Front. Syst. Neurosci.

109

114

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The scientific community has witnessed an exponential increase in the applications of graphene and graphene-based materials in a wide range of fields, from engineering to electronics to biotechnologies and biomedical applications. For what concerns neuroscience, the interest raised by these materials is two-fold. On one side, nanosheets made of graphene or graphene derivatives (graphene oxide, or its reduced form) can be used as carriers for drug delivery. Here, an important aspect is to evaluate their toxicity, which strongly depends on flake composition, chemical functionalization and dimensions. On the other side, graphene can be exploited as a substrate for tissue engineering. In this case, conductivity is probably the most relevant amongst the various properties of the different graphene materials, as it may allow to instruct and interrogate neural networks, as well as to drive neural growth and differentiation, which holds a great potential in regenerative medicine. In this review, we try to give a comprehensive view of the accomplishments and new challenges of the field, as well as which in our view are the most exciting directions to take in the immediate future. These include the need to engineer multifunctional nanoparticles (NPs) able to cross the blood-brain-barrier to reach neural cells, and to achieve on-demand delivery of specific drugs. We describe the state-of-the-art in the use of graphene materials to engineer three-dimensional scaffolds to drive neuronal growth and regeneration in vivo, and the possibility of using graphene as a component of hybrid composites/multi-layer organic electronics devices. Last but not least, we address the need of an accurate theoretical modeling of the interface between graphene and biological material, by modeling the interaction of graphene with proteins and cell membranes at the nanoscale, and describing the physical mechanism(s) of charge transfer by which the various graphene materials can influence the excitability and physiology of neural cells.

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Section: Computational Modeling and Simulations Of Graphene-interactimentioning

confidence: 99%

Interfacing Graphene-Based Materials With Neural Cells

Bramini

Alberini

Colombo

et al. 2018

Front. Syst. Neurosci.

109

114

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“…Computational models and molecular dynamics (MD) simulations offer information that is hardly accessible by experiments, and they fill the gap between theories and experiments. − Therefore, as an initial step of systematic investigations, we studied how MXene nanosheets with cationic surfaces affect the properties of a bacterial membrane composed of zwitterionic phospholipids by atomistic MD simulation (Figure ). Surprisingly, we observed that the MXene nanosheet induced the formation of a lower fluidity domain in the phospholipid membrane, and the fluidity of the phospholipids in this domain was comparable with the fluidity of phospholipids in the gel phase.…”

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confidence: 99%

Antibacterial Mechanism of Multifunctional MXene Nanosheets: Domain Formation and Phase Transition in Lipid Bilayer

2021

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MXenes, two-dimensional metal carbides or nitrides with multifunctional surfaces, are one of the most promising antibacterial nanoscale materials. However, their putative bactericidal mechanism is elusive. To study their bactericidal mechanism, we investigated the interaction between a MXene nanosheet and a model bacterial membrane by molecular dynamics simulations and found that an adsorbed MXene on a membrane surface induced a local phase transition in a domain where the fluidity of the phospholipid in this domain at room temperature was comparable with that of the gel phase. The domain also showed a denser and thinner phospholipid membrane structure than the peripheral phospholipids. By comparing it with our previous experiments of the bactericidal activity of MXenes, we proposed the leakage of intercellular molecules at the phase boundary defects as a possible bactericidal mechanism of MXenes that leads to cell lysis. This study provides a useful model for tailoring new bactericidal nanomaterials.

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“…results obtained from singlemolecule experiments) but also provide new insights into proteins' dynamics and mechanics, which are still difficult to be observed in experiments due to their limited spatial and temporal resolutions. In addition, these computer simulations may also allow for providing an important design principles for developing a novel materials such as newclass protein materials [160][161][162] and nano-bio composite material [163][164][165] (i.e. material formed by coupling protein material and nanomaterial).…”

Section: Resultsmentioning

confidence: 99%

Computer Simulation of Protein Materials at Multiple Length Scales: From Single Proteins to Protein Assemblies

Eom

2019

Multiscale Sci. Eng.

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Computer simulation of protein materials and their dynamic or mechanical behavior is of high significance, as proteins perform their functions through their structural changes in response to a force (or stimulus). The computer simulation enables the detailed insight into the structure and behavior of proteins at atomistic resolution, which is inaccessible with experimental toolkits such as single-molecule experiments. With the advancement of computing resources, the computer simulation has recently played a vital role as a virtual microscopy in understanding and characterizing the structure and behaviors of protein materials at atomistic resolution. For examples, computer simulations allow for gaining insight into how some protein domains can exhibit the remarkable mechanical properties and functions. In this article, we would like to address the current state-of-arts of computer simulations that have been employed for studying the structure and properties (or behaviors) of proteins at multiple length scales ranging from single proteins to protein assemblies. Specifically, we summarize various computational modeling techniques, ranging from atomistic models to coarse-grained models and continuum models, applicable for modeling protein structures at multiple length scales from single proteins to protein assemblies. This paper discusses how such various computational modeling/simulation techniques can be employed for studying the structure and properties of protein materials at multiple length scales. This paper sheds light on computer simulations, which are able to unveil the hidden, complex mechanisms related to the structure and properties of protein materials at multiple length scales.

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Nature-Inspired Construction of Two-Dimensionally Self-Assembled Peptide on Pristine Graphene

Cited by 23 publications

References 29 publications

Interfacing Graphene-Based Materials With Neural Cells

Interfacing Graphene-Based Materials With Neural Cells

Antibacterial Mechanism of Multifunctional MXene Nanosheets: Domain Formation and Phase Transition in Lipid Bilayer

Computer Simulation of Protein Materials at Multiple Length Scales: From Single Proteins to Protein Assemblies

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