scholarly journals Toward the Rational Design of Organic Solar Photovoltaics: Application of Molecular Structure Methods to Donor Polymers

2021 ◽  
Author(s):  
Sandile Mamba ◽  
David S. Perry ◽  
Mesfin Tsige ◽  
Giuseppe Pellicane
Keyword(s):  
Molecular Structure ◽  
Rational Design ◽  
Solar Photovoltaics

scholarly journals Rational Design of Lipid Molecular Structure: A Case Study Involving the C19:1c10 Monoacylglycerol

2001 ◽  
Vol 81 (2) ◽  
pp. 1047-1058 ◽  
Author(s):  
Y. Misquitta ◽  
M. Caffrey
Keyword(s):  
Molecular Structure ◽  
Rational Design

A rational design for improving the trypsin resistance of aflatoxin-detoxifizyme (ADTZ) based on molecular structure evaluation

2016 ◽  
Vol 86 ◽  
pp. 84-92 ◽  
Author(s):  
Yuxin Qiu ◽  
Xiyang Wu ◽  
Chunfang Xie ◽  
Yadong Hu ◽  
Daling Liu ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Rational Design ◽  
Structure Evaluation

scholarly journals Molecular Insights of Carbon Nanodot Formation and Their Two-Photon Emission Properties

2021 ◽  
Author(s):  
Nilanjon Naskar ◽  
Manfred Wagner ◽  
Hans Joachim Räder ◽  
Haoyuan Qi ◽  
Ute Kaiser ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Rational Design ◽  
Molecular Level ◽  
Photon Emission ◽  
Carbon Nanodots ◽  
Emission Characteristics ◽  
Organic Chromophores ◽  
Two Photon ◽  
Great Relevance ◽  
Organic Precursors

The structure formation of carbon nanodots (C-dots) prepared from three different organic precursors is discussed at the molecular level. During microwave synthesis, organic chromophores associated with C-dot structures are formed that exhibit distinct optical features. We have elucidated the molecular structure of these fluorophores and investigated their optical properties with and without the C-dots. The emergence of two-photon emission was observed and correlated with the hybridization state of the carbon atoms within the C-dot as well as the formation of the fluorophores. Varying contents of sp2 and sp3 hybridization in different C-dots also affects their one-photon and two-photon emission characteristics. Understanding the molecular structure of the <br>carbon nanocore and the organic fluorophores formed in C-dots would enable rational design of C-dots with improved optical features, which would be of great relevance for their applications, for example, in bioimaging. <br>

A rational design for improving the pepsin resistance of cellulase E4 isolated from T. fusca based on the evaluation of the transition complex and molecular structure

2020 ◽  
Vol 153 ◽  
pp. 107417 ◽  
Author(s):  
Ying Wang ◽  
Yanxia Zhou ◽  
Shuheng Shi ◽  
Gen Lu ◽  
Xiangna Lin ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Rational Design ◽  
Transition Complex

Rational design of molecularly engineered biomimetic threshold scale inhibitors

2018 ◽  
Vol 6 (47) ◽  
pp. 24058-24065 ◽  
Author(s):  
Amir Sheikhi ◽  
Na Li ◽  
Søren Leth Mejlsøe ◽  
Enzo Bomal ◽  
Theo G. M. van de Ven ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Rational Design ◽  
Industrial Scale ◽  
Mechanistic Study ◽  
Optimum Structure ◽  
Structure Property ◽  
Structure Property Relationships

We have engineered the molecular structure of dendrimers/dendrons to provide the first mechanistic study on the structure–property relationships of macromolecular antiscalants based on which an optimum structure has been developed to prevail the performance of the most efficient industrial scale inhibitors.

A rational design for trypsin-resistant improvement of Armillariella tabescens β-mannanase MAN47 based on molecular structure evaluation

2013 ◽  
Vol 163 (4) ◽  
pp. 401-407 ◽  
Author(s):  
Yufeng Li ◽  
Fengjuan Hu ◽  
Xuman Wang ◽  
Hong Cao ◽  
Daling Liu ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Rational Design ◽  
Structure Evaluation

scholarly journals Emerging Emulsifiers: Conceptual Basis for the Identification and Rational Design of Peptides with Surface Activity

2021 ◽  
Vol 22 (9) ◽  
pp. 4615
Author(s):  
Fabian Ricardo ◽  
Diego Pradilla ◽  
Juan C. Cruz ◽  
Oscar Alvarez
Keyword(s):  
Molecular Structure ◽  
Performance Prediction ◽  
Rational Design ◽  
Data Availability ◽  
Environmental Concerns ◽  
Data Sets ◽  
Emulsifying Activity ◽  
Emulsion Droplets ◽  
Property Data ◽  
Experimental Approaches

Emulsifiers are gradually evolving from synthetic molecules of petrochemical origin to biomolecules mainly due to health and environmental concerns. Peptides represent a type of biomolecules whose molecular structure is composed of a sequence of amino acids that can be easily tailored to have specific properties. However, the lack of knowledge about emulsifier behavior, structure–performance relationships, and the implementation of different design routes have limited the application of these peptides. Some computational and experimental approaches have tried to close this knowledge gap, but restrictions in understanding the fundamental phenomena and the limited property data availability have made the performance prediction for emulsifier peptides an area of intensive research. This study provides the concepts necessary to understand the emulsifying behavior of peptides. Additionally, a straightforward description is given of how the molecular structure and conditions of the system directly impact the peptides’ ability to stabilize emulsion droplets. Moreover, the routes to design and discover novel peptides with interfacial and emulsifying activity are also discussed, along with the strategies to address some of their major pitfalls and challenges. Finally, this contribution reviews methodologies to build and use data sets containing standard properties of emulsifying peptides by looking at successful applications in different fields.

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