Publication

Structural and Spectroscopic Properties of Assemblies of Self-Replicating Peptide Macrocycles

Frederix, P. W. J. M., Idé, J., Altay, Y., Schaeffer, G., Surin, M., Beljonne, D., Bondarenko, A. S., Jansen, T. L. C., Otto, S. & Marrink, S. J., 19-Jul-2017, In : Acs Nano. 11, 8, p. 7858-7868 11 p.

Research output: Contribution to journalArticleAcademicpeer-review

APA

Frederix, P. W. J. M., Idé, J., Altay, Y., Schaeffer, G., Surin, M., Beljonne, D., ... Marrink, S. J. (2017). Structural and Spectroscopic Properties of Assemblies of Self-Replicating Peptide Macrocycles. Acs Nano, 11(8), 7858-7868. https://doi.org/10.1021/acsnano.7b02211

Author

Frederix, Pim W J M ; Idé, Julien ; Altay, Yigit ; Schaeffer, Gaël ; Surin, Mathieu ; Beljonne, David ; Bondarenko, Anna S ; Jansen, Thomas L C ; Otto, Sijbren ; Marrink, Siewert J. / Structural and Spectroscopic Properties of Assemblies of Self-Replicating Peptide Macrocycles. In: Acs Nano. 2017 ; Vol. 11, No. 8. pp. 7858-7868.

Harvard

Frederix, PWJM, Idé, J, Altay, Y, Schaeffer, G, Surin, M, Beljonne, D, Bondarenko, AS, Jansen, TLC, Otto, S & Marrink, SJ 2017, 'Structural and Spectroscopic Properties of Assemblies of Self-Replicating Peptide Macrocycles', Acs Nano, vol. 11, no. 8, pp. 7858-7868. https://doi.org/10.1021/acsnano.7b02211

Standard

Structural and Spectroscopic Properties of Assemblies of Self-Replicating Peptide Macrocycles. / Frederix, Pim W J M; Idé, Julien; Altay, Yigit; Schaeffer, Gaël; Surin, Mathieu; Beljonne, David; Bondarenko, Anna S; Jansen, Thomas L C; Otto, Sijbren; Marrink, Siewert J.

In: Acs Nano, Vol. 11, No. 8, 19.07.2017, p. 7858-7868.

Research output: Contribution to journalArticleAcademicpeer-review

Vancouver

Frederix PWJM, Idé J, Altay Y, Schaeffer G, Surin M, Beljonne D et al. Structural and Spectroscopic Properties of Assemblies of Self-Replicating Peptide Macrocycles. Acs Nano. 2017 Jul 19;11(8):7858-7868. https://doi.org/10.1021/acsnano.7b02211


BibTeX

@article{d47339678ea244d39825b31cb1d9505c,
title = "Structural and Spectroscopic Properties of Assemblies of Self-Replicating Peptide Macrocycles",
abstract = "Self-replication at the molecular level is often seen as essential to the early origins of life. Recently a mechanism of self-replication has been discovered in which replicator self-assembly drives the process. We have studied one of the examples of such self-assembling self-replicating molecules to a high level of structural detail using a combination of computational and spectroscopic techniques. Molecular Dynamics simulations of self-assembled stacks of peptide-derived replicators provide insights into the structural characteristics of the system and serve as the basis for semiempirical calculations of the UV-vis, circular dichroism (CD) and infrared (IR) absorption spectra that reflect the chiral organization and peptide secondary structure of the stacks. Two proposed structural models are tested by comparing calculated spectra to experimental data from electron microscopy, CD and IR spectroscopy, resulting in a better insight into the specific supramolecular interactions that lead to self-replication. Specifically, we find a cooperative self-assembly process in which β-sheet formation leads to well-organized structures, while also the aromatic core of the macrocycles plays an important role in the stability of the resulting fibers.",
keywords = "DRIVEN, IMPLEMENTATION, GROMOS FORCE-FIELD, SUPRAMOLECULAR POLYMERS, MOLECULAR SIMULATION;, AMYLOID FIBRIL, WATER MODELS, AMPHIPHILES, DYNAMICS, PROTEINS",
author = "Frederix, {Pim W J M} and Julien Id{\'e} and Yigit Altay and Ga{\"e}l Schaeffer and Mathieu Surin and David Beljonne and Bondarenko, {Anna S} and Jansen, {Thomas L C} and Sijbren Otto and Marrink, {Siewert J}",
year = "2017",
month = "7",
day = "19",
doi = "10.1021/acsnano.7b02211",
language = "English",
volume = "11",
pages = "7858--7868",
journal = "Acs Nano",
issn = "1936-0851",
publisher = "AMER CHEMICAL SOC",
number = "8",

}

RIS

TY - JOUR

T1 - Structural and Spectroscopic Properties of Assemblies of Self-Replicating Peptide Macrocycles

AU - Frederix, Pim W J M

AU - Idé, Julien

AU - Altay, Yigit

AU - Schaeffer, Gaël

AU - Surin, Mathieu

AU - Beljonne, David

AU - Bondarenko, Anna S

AU - Jansen, Thomas L C

AU - Otto, Sijbren

AU - Marrink, Siewert J

PY - 2017/7/19

Y1 - 2017/7/19

N2 - Self-replication at the molecular level is often seen as essential to the early origins of life. Recently a mechanism of self-replication has been discovered in which replicator self-assembly drives the process. We have studied one of the examples of such self-assembling self-replicating molecules to a high level of structural detail using a combination of computational and spectroscopic techniques. Molecular Dynamics simulations of self-assembled stacks of peptide-derived replicators provide insights into the structural characteristics of the system and serve as the basis for semiempirical calculations of the UV-vis, circular dichroism (CD) and infrared (IR) absorption spectra that reflect the chiral organization and peptide secondary structure of the stacks. Two proposed structural models are tested by comparing calculated spectra to experimental data from electron microscopy, CD and IR spectroscopy, resulting in a better insight into the specific supramolecular interactions that lead to self-replication. Specifically, we find a cooperative self-assembly process in which β-sheet formation leads to well-organized structures, while also the aromatic core of the macrocycles plays an important role in the stability of the resulting fibers.

AB - Self-replication at the molecular level is often seen as essential to the early origins of life. Recently a mechanism of self-replication has been discovered in which replicator self-assembly drives the process. We have studied one of the examples of such self-assembling self-replicating molecules to a high level of structural detail using a combination of computational and spectroscopic techniques. Molecular Dynamics simulations of self-assembled stacks of peptide-derived replicators provide insights into the structural characteristics of the system and serve as the basis for semiempirical calculations of the UV-vis, circular dichroism (CD) and infrared (IR) absorption spectra that reflect the chiral organization and peptide secondary structure of the stacks. Two proposed structural models are tested by comparing calculated spectra to experimental data from electron microscopy, CD and IR spectroscopy, resulting in a better insight into the specific supramolecular interactions that lead to self-replication. Specifically, we find a cooperative self-assembly process in which β-sheet formation leads to well-organized structures, while also the aromatic core of the macrocycles plays an important role in the stability of the resulting fibers.

KW - DRIVEN

KW - IMPLEMENTATION

KW - GROMOS FORCE-FIELD

KW - SUPRAMOLECULAR POLYMERS

KW - MOLECULAR SIMULATION;

KW - AMYLOID FIBRIL

KW - WATER MODELS

KW - AMPHIPHILES

KW - DYNAMICS

KW - PROTEINS

U2 - 10.1021/acsnano.7b02211

DO - 10.1021/acsnano.7b02211

M3 - Article

VL - 11

SP - 7858

EP - 7868

JO - Acs Nano

JF - Acs Nano

SN - 1936-0851

IS - 8

ER -

ID: 46703314