Binding Process and Free Energy Characteristics of Cellulose Chain into the Catalytic Domain of Cellobiohydrolase TrCel7A

2019 ◽  
Vol 123 (42) ◽  
pp. 8853-8860 ◽  
Author(s):  
Yanmei Yang ◽  
Yang Liu ◽  
Lulu Ning ◽  
Lushan Wang ◽  
Yuguang Mu ◽  
...  
Keyword(s):  
Free Energy ◽  
Catalytic Domain ◽  
Cellulose Chain ◽  
Energy Characteristics ◽  
Binding Process

Surface free energy characteristics of polyfluorinated silane films

Langmuir ◽  
1992 ◽  
Vol 8 (4) ◽  
pp. 1195-1198 ◽  
Author(s):  
Elek Lindner ◽  
Ernest Arias
Keyword(s):  
Free Energy ◽  
Surface Free Energy ◽  
Energy Characteristics

scholarly journals Epoxyorganosilane Finishing Compositions for Fibrous Fillers of Thermosetting and Thermoplastic Binders

Polymers ◽  
2021 ◽  
Vol 14 (1) ◽  
pp. 59
Author(s):  
Alexey V. Shapagin ◽  
Natalia A. Gladkikh ◽  
Arkadiy A. Poteryaev ◽  
Valentina Yu. Stepanenko ◽  
Uliana V. Nikulova ◽  
...  
Keyword(s):  
Free Energy ◽  
Composite Materials ◽  
Surface Free Energy ◽  
Materials Science ◽  
Sessile Drop ◽  
Inert Atmosphere ◽  
Energy Characteristics ◽  
Urgent Task ◽  
Wide Range ◽  
Epoxy Systems

The development of universal finishing compositions for fibers of various natures is an urgent task for polymer composite materials science. The developed finishes can be used for the fiber reinforcement of polymer matrices with a wide range of surface free energy characteristics. Epoxy systems modified with diaminesilane in a wide concentration range were examined by optical interferometry, FTIR spectroscopy, DSC and the sessile drop technique. It was shown that the partial curing of epoxy resin by diaminesilane at room temperature under an inert atmosphere, followed by contact with air, leads to a significant increase of the surface free energy of the system. Varying the concentration of diaminesilane allows us to effectively regulate the surface free energy of the composition. This makes it possible to use fibers finished with epoxyaminosilane compositions in composite materials based on a various thermosetting and thermoplastic binders with a surface tension of up to 75 mJ/m2.

scholarly journals A Drug Repurposing Approach to Identify Therapeutics by Screening Medicines for Malaria Ventures Exploiting SARS-CoV-2 Main Protease

2021 ◽  
Author(s):  
Rashmi Tyagi ◽  
Anubrata Paul ◽  
V. Samuel Raj ◽  
Krishna Kumar Ojha ◽  
Manoj Kumar Yadav
Keyword(s):  
Free Energy ◽  
Catalytic Domain ◽  
Binding Free Energy ◽  
Dynamics Simulation ◽  
Radius Of Gyration ◽  
Energy Calculation ◽  
High Morbidity ◽  
Molecular Docking Study ◽  
Virus Propagation ◽  
Main Protease

<p>COVID-19 pandemic makes the human-kind standstill and results in high morbidity and mortality cases worldwide. Still, there are no approved antiviral drugs with proven efficacy nor any therapeutic vaccines to combat the disease as per the current date. In the present study, SARS-CoV-2 main protease (Mpro) has been taken as a potential drug target considering its crucial role in virus propagation. We have used 400 diverse bioactive inhibitors with proven antibacterial and antiviral properties for screening against Mpro target. Our screening result identifies ten compounds with higher binding affinity than N3 (used as a reference compound to validate the experiment). All the compounds possess desire physicochemical properties. Later on, in-depth docking and superimposition of selected complexes confirm that only three compounds (MMV1782211, MMV1782220 and MMV1578574) are actively interacting with the catalytic domain of Mpro. </p> <p>Furthermore, the selected three molecules complexed with Mpro and N3-Mpro as control are subjected to molecular dynamics simulation study (root means square deviation, root mean square fluctuation, hydrogen bonding, solvent-accessible area and radius of gyration). MMV1782211-Mpro complex shows a strong and stable interaction as compared to others. The MM/PBSA free energy calculation shows the highest binding free energy of –115.8 kJ/mol for MMV1782211 compound also cross-confirms our molecular docking study. Therefore, our <i>in silico</i> findings become very interesting towards developing alternative medicine against SARS-CoV-2 Mpro target. So, we can expect prompt actions in this direction to combat the COVID-19.</p>

Influence of duration of phosphoric acid pre-etching on bond durability of universal adhesives and surface free-energy characteristics of enamel

2016 ◽  
Vol 124 (4) ◽  
pp. 377-386 ◽  
Author(s):  
Akimasa Tsujimoto ◽  
Wayne W. Barkmeier ◽  
Toshiki Takamizawa ◽  
Hidehiko Watanabe ◽  
William W. Johnson ◽  
...  
Keyword(s):  
Free Energy ◽  
Phosphoric Acid ◽  
Surface Free Energy ◽  
Energy Characteristics ◽  
Universal Adhesives ◽  
Bond Durability

scholarly journals Free energy landscape for the binding process of Huperzine A to acetylcholinesterase

2013 ◽  
Vol 110 (11) ◽  
pp. 4273-4278 ◽  
Author(s):  
Fang Bai ◽  
Yechun Xu ◽  
Jing Chen ◽  
Qiufeng Liu ◽  
Junfeng Gu ◽  
...  
Keyword(s):  
Free Energy ◽  
Energy Landscape ◽  
Huperzine A ◽  
Free Energy Landscape ◽  
Binding Process
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