Controlling Self-Assembly Mechanisms through Rational Molecular Design in Oligo(p-phenyleneethynylene)-Containing Alkynylplatinum(II) 2,6-Bis(N-alkylbenzimidazol-2′-yl)pyridine Amphiphiles

2018 ◽  
Vol 140 (24) ◽  
pp. 7637-7646 ◽  
Author(s):  
Michael Ho-Yeung Chan ◽  
Sammual Yu-Lut Leung ◽  
Vivian Wing-Wah Yam
Keyword(s):  
Self Assembly ◽  
Molecular Design ◽  
Rational Molecular Design

scholarly journals Mesoscopic Detection of the Influence of a Third Component on the Self-Assembly Structure of A2B Star Copolymer in Thin Films

Polymers ◽  
2019 ◽  
Vol 11 (10) ◽  
pp. 1636 ◽  
Author(s):  
Dan Mu ◽  
Jian-Quan Li ◽  
Xing-Shun Cong ◽  
Han Zhang
Keyword(s):  
Self Assembly ◽  
Molecular Design ◽  
Progressive Increase ◽  
Micellar Structure ◽  
Cylindrical Structure ◽  
Application Range ◽  
The Core ◽  
Assembly Structure ◽  
Rational Molecular Design ◽  
Reverse Micellar

The most common self-assembly structure for A2B copolymer is the micellar structure with B/A segments being the core/corona, which greatly limits its application range. Following the principle of structure deciding the properties, a reformation in the molecular structure of A2B copolymer is made by appending three segments of a third component C with the same length to the three arms, resulting (AC)2CB 3-miktoarm star terpolymer. A reverse micellar structure in self-assembly is expected by regulating the C length and the pairwise repulsive strength of C to A/B, aiming to enrich its application range. Keeping both A and B lengths unchanged, when the repulsion strength of C to A is much stronger than C to B, from the results of mesoscopic simulations we found, with a progressive increase in C length, (AC)2CB terpolymer undergoes a transition in self-assembled structures, from a cylindrical structure with B component as the core, then to a deformed lamellar structure, and finally to a cylindrical structure with A component as the core. This reverse micellar structure is formed with the assistance of appended C segments, whose length is longer than half of B length, enhancing the flexibility of three arms, and further facilitating the aggregation of A component into the core. These results prove that the addition of a third component is a rational molecular design, in conjunction with some relevant parameters, enables the manufacturing of the desired self-assembly structure while avoiding excessive changes in the involved factors.

A Highly Ordered Self-Assembly Three-Grade Porous Helical Silica Tube

2008 ◽  
Vol 8 (3) ◽  
pp. 1497-1501
Author(s):  
Fei Gao ◽  
Lin Dong ◽  
Yan Kong ◽  
Yanhua Zhang ◽  
Xingcai Wu ◽  
...  
Keyword(s):  
Synergistic Effect ◽  
Porous Structure ◽  
Self Assembly ◽  
Molecular Design ◽  
Soft Template ◽  
Silica Tube ◽  
Spatial Control ◽  
Hierarchical Assembly ◽  
Rational Molecular Design ◽  
Soft Templates

A novel three-grade porous helical silica tube is prepared through an ingenious multi-soft-template pathway. This study reveals that three-(or multi-)grade self-assembly porous structure can be realized by using the synergistic effect of soft-templates. Our finding can offer an opportunity for nanofabrication including rational molecular design, spatial control on a nanoscale, and hierarchical assembly of complexarchitectures of porous materials.

A rational molecular design of triazine-containing alkynylplatinum(ii) terpyridine complexes and the formation of helical ribbons via Pt⋯Pt, π–π stacking and hydrophobic–hydrophobic interactions

2017 ◽  
Vol 53 (82) ◽  
pp. 11349-11352 ◽  
Author(s):  
Heidi Li-Ki Fu ◽  
Sammual Yu-Lut Leung ◽  
Vivian Wing-Wah Yam
Keyword(s):  
Self Assembly ◽  
Molecular Design ◽  
Hydrophobic Interactions ◽  
The Self ◽  
Π Stacking ◽  
Rational Molecular Design ◽  
Non Covalent Interactions ◽  
Covalent Interactions

The self-assembly of strategically designed triazine-containing alkynylplatinum(ii) terpyridine complexes yielded sophisticated helical ribbons through a balance of multiple non-covalent interactions.

Thermodynamics of the interaction between the spike protein of severe acute respiratory syndrome- coronavirus-2 and the receptor of human angiotensin converting enzyme 2. Effects of possible ligands

2020 ◽  
Author(s):  
Cristina Garcia-Iriepa ◽  
Cecilia Hognon ◽  
Antonio Francés-Monerris ◽  
Isabel Iriepa ◽  
Tom Miclot ◽  
...  
Keyword(s):  
Angiotensin Converting Enzyme ◽  
Molecular Mechanisms ◽  
Molecular Design ◽  
Binding Free Energy ◽  
Transmembrane Protein ◽  
Spike Protein ◽  
Converting Enzyme ◽  
Angiotensin Converting Enzyme 2 ◽  
Rational Molecular Design ◽  
Rational Evaluation

<div><p>Since the end of 2019, the coronavirus SARS-CoV-2 has caused more than 180,000 deaths all over the world, still lacking a medical treatment despite the concerns of the whole scientific community. Human Angiotensin-Converting Enzyme 2 (ACE2) was recently recognized as the transmembrane protein serving as SARS-CoV-2 entry point into cells, thus constituting the first biomolecular event leading to COVID-19 disease. Here, by means of a state-of-the-art computational approach, we propose a rational evaluation of the molecular mechanisms behind the formation of the complex and of the effects of possible ligands. Moreover, binding free energy between ACE2 and the active Receptor Binding Domain (RBD) of the SARS-CoV-2 spike protein is evaluated quantitatively, assessing the molecular mechanisms at the basis of the recognition and the ligand-induced decreased affinity. These results boost the knowledge on the molecular grounds of the SARS-CoV-2 infection and allow to suggest rationales useful for the subsequent rational molecular design to treat severe COVID-19 cases.</p></div>

Self-assembly of chiral oligo(methylene-p-phenylene-ethynylene)s into vesicle-like particles independent of hydrophobicity/hydrophilicity of side chains and solvents

Soft Matter ◽  
2021 ◽  
Author(s):  
Zhiqiang Zhao ◽  
Zheng Bian ◽  
Yu Chen ◽  
Chuanqing Kang ◽  
Lianxun Gao ◽  
...  
Keyword(s):  
Self Assembly ◽  
Molecular Design ◽  
The Self ◽  
Side Chains ◽  
Phenylene Ethynylene

Chiral oligo(methylene-p-phenyleneethynylene)s can form vesicular assemblies no matter whether side chains and solvents are hydrophilic or hydrophobic. The self-assembly processes are highly independent of molecular design and chemical environments.

Molecular Design of Brush-like Amphiphilic Statistical Tripolymers and Their Self-Assembly Behaviors

2013 ◽  
Vol 58 (4) ◽  
pp. 927-931 ◽  
Author(s):  
Xu Wu ◽  
Xiaoxin Cai ◽  
Ahui Hao ◽  
Jinben Wang
Keyword(s):  
Self Assembly ◽  
Molecular Design

scholarly journals Shape memory polymer network with thermally distinct elasticity and plasticity

2016 ◽  
Vol 2 (1) ◽  
pp. e1501297 ◽  
Author(s):  
Qian Zhao ◽  
Weike Zou ◽  
Yingwu Luo ◽  
Tao Xie
Keyword(s):  
Shape Memory ◽  
Molecular Design ◽  
Shape Change ◽  
Shape Memory Polymer ◽  
Polymer Network ◽  
Stimuli Responsive ◽  
Responsive Materials ◽  
Device Applications ◽  
Temperature Ranges ◽  
Rational Molecular Design

Stimuli-responsive materials with sophisticated yet controllable shape-changing behaviors are highly desirable for real-world device applications. Among various shape-changing materials, the elastic nature of shape memory polymers allows fixation of temporary shapes that can recover on demand, whereas polymers with exchangeable bonds can undergo permanent shape change via plasticity. We integrate the elasticity and plasticity into a single polymer network. Rational molecular design allows these two opposite behaviors to be realized at different temperature ranges without any overlap. By exploring the cumulative nature of the plasticity, we demonstrate easy manipulation of highly complex shapes that is otherwise extremely challenging. The dynamic shape-changing behavior paves a new way for fabricating geometrically complex multifunctional devices.

Rational Molecular Design of Potent PLK1 PBD Domain-binding Phosphopeptides Using Preferential Amino Acid Building Blocks

2016 ◽  
Vol 13 (8) ◽  
pp. 1103-1110
Author(s):  
Xin-Li Mao ◽  
Kui-Feng Wang ◽  
Feng Zhu ◽  
Zhao-Hu Pan ◽  
Guo-Min Wu ◽  
...  
Keyword(s):  
Amino Acid ◽  
Molecular Design ◽  
Building Blocks ◽  
Rational Molecular Design

scholarly journals The interfacial structure and Young's modulus of peptide films having switchable mechanical properties

2007 ◽  
Vol 5 (18) ◽  
pp. 47-54 ◽  
Author(s):  
A.P.J Middelberg ◽  
L He ◽  
A.F Dexter ◽  
H.-H Shen ◽  
S.A Holt ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Young’S Modulus ◽  
Self Assembly ◽  
Molecular Design ◽  
Foam Stability ◽  
Young's Modulus ◽  
Interfacial Structure ◽  
Water Interface ◽  
Air Water Interface ◽  
Peptide Dissociation

We report the structure and Young's modulus of switchable films formed by peptide self-assembly at the air–water interface. Peptide surfactant AM1 forms an interfacial film that can be switched, reversibly, from a high- to low-elasticity state, with rapid loss of emulsion and foam stability. Using neutron reflectometry, we find that the AM1 film comprises a thin (approx. 15 Å) layer of ordered peptide in both states, confirming that it is possible to drastically alter the mechanical properties of an interfacial ensemble without significantly altering its concentration or macromolecular organization. We also report the first experimentally determined Young's modulus of a peptide film self-assembled at the air–water interface ( E =80 MPa for AM1, switching to E <20 MPa). These findings suggest a fundamental link between E and the macroscopic stability of peptide-containing foam. Finally, we report studies of a designed peptide surfactant, Lac21E, which we find forms a stronger switchable film than AM1 ( E =335 MPa switching to E <4 MPa). In contrast to AM1, Lac21E switching is caused by peptide dissociation from the interface (i.e. by self-disassembly). This research confirms that small changes in molecular design can lead to similar macroscopic behaviour via surprisingly different mechanisms.

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