Ultrafast Triplet State Formation in a Methylated Fungi-Derived Pigment: Toward Rational Molecular Design for Sustainable Optoelectronics

2021 ◽  
Author(s):  
Taylor D. Krueger ◽  
Longteng Tang ◽  
Gregory Giesbers ◽  
Ray C. Van Court ◽  
Liangdong Zhu ◽  
...  
Keyword(s):  
Triplet State ◽  
State Formation ◽  
Molecular Design ◽  
Rational Molecular Design

Effect of Aggregation on Bacteriochlorin a Triplet-state Formation: A Laser Flash Photolysis Study¶

2002 ◽  
Vol 76 (5) ◽  
pp. 480 ◽  
Author(s):  
Xavier Damoiseau ◽  
Francis Tfibel ◽  
Maryse Hoebeke ◽  
Marie-Pierre Fontaine-Aupart
Keyword(s):  
Triplet State ◽  
State Formation ◽  
Flash Photolysis ◽  
Laser Flash Photolysis ◽  
Laser Flash

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.

Vectorial Charge Separation and Selective Triplet-State Formation during Charge Recombination in a Pyrrolyl-Bridged BODIPY–Fullerene Dyad

2015 ◽  
Vol 119 (15) ◽  
pp. 8095-8102 ◽  
Author(s):  
Venugopal Bandi ◽  
Habtom B. Gobeze ◽  
Vellanki Lakshmi ◽  
Mangalampalli Ravikanth ◽  
Francis D’Souza
Keyword(s):  
Triplet State ◽  
State Formation ◽  
Charge Separation ◽  
Charge Recombination

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

Time-Resolved EPR Study of Photoexcited Triplet-State Formation in Electron-Donor-Substituted Acridinium Ions

1996 ◽  
Vol 100 (9) ◽  
pp. 3312-3316 ◽  
Author(s):  
Hans van Willigen ◽  
Guilford Jones ◽  
Mohammad S. Farahat
Keyword(s):  
Triplet State ◽  
State Formation ◽  
Electron Donor ◽  
Time Resolved

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.

scholarly journals Charge-transfer heptamethine dyes for NIR singlet oxygen generation

2019 ◽  
Vol 55 (38) ◽  
pp. 5511-5514 ◽  
Author(s):  
John B. Jarman ◽  
Dennis A. Dougherty
Keyword(s):  
Charge Transfer ◽  
Triplet State ◽  
Singlet Oxygen ◽  
State Formation ◽  
Charge Transfer State ◽  
Previous Evidence ◽  
Oxygen Generation ◽  
Singlet Oxygen Generation ◽  
A Charge ◽  
Transfer State

A heptamethine-based charge-transfer dye was designed based on previous evidence of triplet state formation in orthogonal charge-transfer partners and calculations suggesting the formation of a charge-transfer state in heptamethine dye derivatives.

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