Information theoretical measures to analyze trajectories in rational molecular design

2007 ◽  
Vol 28 (16) ◽  
pp. 2576-2580 ◽  
Author(s):  
K. Hamacher
Keyword(s):  
Molecular Design ◽  
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.

A Rational Molecular Design of β-Phase Polydiarylfluorenes: Synthesis, Morphology, and Organic Lasers

2014 ◽  
Vol 47 (3) ◽  
pp. 1001-1007 ◽  
Author(s):  
Jin-Yi Lin ◽  
Wen-Sai Zhu ◽  
Feng Liu ◽  
Ling-Hai Xie ◽  
Long Zhang ◽  
...  
Keyword(s):  
Molecular Design ◽  
Β Phase ◽  
Rational Molecular Design

Kinetic Control over Pathway Complexity in Supramolecular Polymerization through Modulating the Energy Landscape by Rational Molecular Design

2014 ◽  
Vol 126 (52) ◽  
pp. 14591-14595 ◽  
Author(s):  
Soichiro Ogi ◽  
Tomoya Fukui ◽  
Melinda L. Jue ◽  
Masayuki Takeuchi ◽  
Kazunori Sugiyasu
Keyword(s):  
Molecular Design ◽  
Energy Landscape ◽  
Kinetic Control ◽  
Rational Molecular Design ◽  
Supramolecular Polymerization
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