Blue Aggregation-Induced Emission Luminogens: High External Quantum Efficiencies Up to 3.99% in LED Device, and Restriction of the Conjugation Length through Rational Molecular Design

2014 ◽  
Vol 24 (48) ◽  
pp. 7645-7654 ◽  
Author(s):  
Jing Huang ◽  
Ning Sun ◽  
Jie Yang ◽  
Runli Tang ◽  
Qianqian Li ◽  
...  
Keyword(s):  
Molecular Design ◽  
Conjugation Length ◽  
Aggregation Induced Emission ◽  
Rational Molecular Design

Rational molecular design of aggregation-induced emission cationic Ir(iii) phosphors achieving supersensitive and selective detection of nitroaromatic explosives

2017 ◽  
Vol 5 (41) ◽  
pp. 10847-10854 ◽  
Author(s):  
Li-Li Wen ◽  
Xue-Gang Hou ◽  
Guo-Gang Shan ◽  
Wei-Lin Song ◽  
Shu-Ran Zhang ◽  
...  
Keyword(s):  
Molecular Design ◽  
Selective Detection ◽  
Nitroaromatic Explosives ◽  
Aggregation Induced Emission ◽  
Rational Molecular Design

Employing AIE-active cationic Ir(iii) phosphors as sensors, the supersensitive and selective detection of TNP was achieved.

Thiol–bromo click polymerization for multifunctional polymers: synthesis, light refraction, aggregation-induced emission and explosive detection

2015 ◽  
Vol 6 (1) ◽  
pp. 97-105 ◽  
Author(s):  
Yiren Zhang ◽  
Gan Chen ◽  
Yiliu Lin ◽  
Lifang Zhao ◽  
Wang Zhang Yuan ◽  
...  
Keyword(s):  
Convenient Method ◽  
Molecular Design ◽  
Explosive Detection ◽  
Light Refraction ◽  
Aggregation Induced Emission ◽  
Click Polymerization ◽  
Rational Molecular Design ◽  
Multifunctional Polymers

Thiol–bromo click polymerization offers a convenient method to fabricate multifunctional polymers with a rational molecular design.

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>

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

Synergistic steric pairing effects of terfluorenes with ternary side groups on β-conformation transition: experiments and computations

2018 ◽  
Vol 6 (6) ◽  
pp. 1551-1561 ◽  
Author(s):  
Xiang-Ai Yuan ◽  
Meng-Na Yu ◽  
Qiang Zhu ◽  
Wan-Wan Zhang ◽  
Ling-Hai Xie ◽  
...  
Keyword(s):  
Molecular Design ◽  
Repeat Units ◽  
Rational Molecular Design ◽  
Conformation Transition

Rational molecular design has led to the achievement of β-conformations of terfluorenes that are usually difficult for oligoalkylfluorenes with less than 5 repeat units.

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