scholarly journals Polymer-Induced Self-Assembly of Small Organic Molecules into Ultralong Microbelts with Electronic Conductivity

2010 ◽  
Vol 132 (11) ◽  
pp. 3700-3707 ◽  
Author(s):  
Minghua Huang ◽  
Uwe Schilde ◽  
Michael Kumke ◽  
Markus Antonietti ◽  
Helmut Cölfen
Keyword(s):  
Self Assembly ◽  
Organic Molecules ◽  
Electronic Conductivity ◽  
Small Organic Molecules

Bis-naphthalimides bridged by electron acceptors: optical and self-assembly characteristics

RSC Advances ◽  
2016 ◽  
Vol 6 (75) ◽  
pp. 71638-71651 ◽  
Author(s):  
Ankita Saini ◽  
K. R. Justin Thomas
Keyword(s):  
Self Assembly ◽  
Organic Molecules ◽  
Vital Role ◽  
Electron Acceptors ◽  
Supramolecular Structures ◽  
The Self ◽  
Small Organic Molecules

The self-assembly of small organic molecules into molecular stacks plays a vital role in the construction of stable supramolecular structures.

Labeling of Nanofiber-Forming Peptides by Site-Directed Bioconjugation: Effect of Spacer Length on Self-Assembly

2019 ◽  
Vol 16 (2) ◽  
pp. 319-325
Author(s):  
Alessandra Scelsi ◽  
Brigida Bochicchio ◽  
Antonietta Pepe
Keyword(s):  
Self Assembly ◽  
Organic Molecules ◽  
Periodate Oxidation ◽  
Photonic Devices ◽  
Serine Residue ◽  
Spacer Length ◽  
Small Organic Molecules ◽  
Self Assembling ◽  
Versatile Tool

Background: The conjugation of small organic molecules to self-assembling peptides is a versatile tool to decorate nanostructures with original functionalities. Labeling with chromophores or fluorophores, for example, creates optically active fibers with potential interest in photonic devices. Aim and Objective: In this work, we present a rapid and effective labeling procedure for a self-assembling peptide able to form nanofibers. Rapid periodate oxidation of the N-terminal serine residue of the peptide and subsequent conjugation with dansyl moiety generated fluorophore-decorated peptides. Results: Three dansyl-conjugated self-assembling peptides with variable spacer-length were synthesized and characterized and the role of the size of the linker between fluorophore and peptide in self-assembling was investigated. Our results show that a short linker can alter the self-assembly in nanofibers of the peptide. Conclusions: Herein we report on an alternative strategy for creating functionalized nanofibrils, able to expand the toolkit of chemoselective bioconjugation strategies to be used in site-specific decoration of self-assembling peptides.

scholarly journals Deciphering the evolution of supramolecular nanofibers in solution and solid-state: a combined microscopic and spectroscopic approach

2021 ◽  
Author(s):  
Subhankar Kundu ◽  
Arkaprava Chowdhury ◽  
Somen Nandi ◽  
Kankan Bhattacharyya ◽  
Abhijit Patra
Keyword(s):  
Solid State ◽  
Intermolecular Interactions ◽  
Self Assembly ◽  
Organic Molecules ◽  
Fine Tuning ◽  
Small Organic Molecules

Supramolecular self-assembly of small organic molecules has emerged as a powerful tool to construct well-defined micro- and nanoarchitecture through fine-tuning a range of intermolecular interactions. The size, shape, and optical...

LT-STM studies on substrate-dependent self-assembly of small organic molecules

2011 ◽  
Vol 44 (46) ◽  
pp. 464005 ◽  
Author(s):  
Han Huang ◽  
Swee Liang Wong ◽  
Wei Chen ◽  
Andrew Thye Shen Wee
Keyword(s):  
Self Assembly ◽  
Organic Molecules ◽  
Small Organic Molecules

Molecular-Oriented Self-Assembly of Small Organic Molecules into Uniform Microspheres

2017 ◽  
Vol 17 (9) ◽  
pp. 4527-4532 ◽  
Author(s):  
Jie Ma ◽  
Zhi-Zhou Li ◽  
Xue-Dong Wang ◽  
Liang-Sheng Liao
Keyword(s):  
Self Assembly ◽  
Organic Molecules ◽  
Small Organic Molecules

QUBEKit: Automating the Derivation of Force Field Parameters from Quantum Mechanics

2019 ◽  
Author(s):  
Joshua Horton ◽  
Alice Allen ◽  
Leela Dodda ◽  
Daniel Cole
Keyword(s):  
Quantum Mechanics ◽  
Force Field ◽  
Organic Molecules ◽  
Force Fields ◽  
Liquid Density ◽  
Small Organic Molecules ◽  
Automated Generation ◽  
Energy Of Hydration ◽  
Novel Method ◽  
Force Field Parameters

<div><div><div><p>Modern molecular mechanics force fields are widely used for modelling the dynamics and interactions of small organic molecules using libraries of transferable force field parameters. For molecules outside the training set, parameters may be missing or inaccurate, and in these cases, it may be preferable to derive molecule-specific parameters. Here we present an intuitive parameter derivation toolkit, QUBEKit (QUantum mechanical BEspoke Kit), which enables the automated generation of system-specific small molecule force field parameters directly from quantum mechanics. QUBEKit is written in python and combines the latest QM parameter derivation methodologies with a novel method for deriving the positions and charges of off-center virtual sites. As a proof of concept, we have re-derived a complete set of parameters for 109 small organic molecules, and assessed the accuracy by comparing computed liquid properties with experiment. QUBEKit gives highly competitive results when compared to standard transferable force fields, with mean unsigned errors of 0.024 g/cm3, 0.79 kcal/mol and 1.17 kcal/mol for the liquid density, heat of vaporization and free energy of hydration respectively. This indicates that the derived parameters are suitable for molecular modelling applications, including computer-aided drug design.</p></div></div></div>

QUBEKit: Automating the Derivation of Force Field Parameters from Quantum Mechanics

2019 ◽  
Author(s):  
Joshua Horton ◽  
Alice Allen ◽  
Leela Dodda ◽  
Daniel Cole
Keyword(s):  
Quantum Mechanics ◽  
Force Field ◽  
Organic Molecules ◽  
Force Fields ◽  
Liquid Density ◽  
Small Organic Molecules ◽  
Automated Generation ◽  
Energy Of Hydration ◽  
Novel Method ◽  
Force Field Parameters

<div><div><div><p>Modern molecular mechanics force fields are widely used for modelling the dynamics and interactions of small organic molecules using libraries of transferable force field parameters. For molecules outside the training set, parameters may be missing or inaccurate, and in these cases, it may be preferable to derive molecule-specific parameters. Here we present an intuitive parameter derivation toolkit, QUBEKit (QUantum mechanical BEspoke Kit), which enables the automated generation of system-specific small molecule force field parameters directly from quantum mechanics. QUBEKit is written in python and combines the latest QM parameter derivation methodologies with a novel method for deriving the positions and charges of off-center virtual sites. As a proof of concept, we have re-derived a complete set of parameters for 109 small organic molecules, and assessed the accuracy by comparing computed liquid properties with experiment. QUBEKit gives highly competitive results when compared to standard transferable force fields, with mean unsigned errors of 0.024 g/cm3, 0.79 kcal/mol and 1.17 kcal/mol for the liquid density, heat of vaporization and free energy of hydration respectively. This indicates that the derived parameters are suitable for molecular modelling applications, including computer-aided drug design.</p></div></div></div>

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