Molecular dynamic simulation of the impact of thermal maturity and reservoir temperature on the contact angle and wettability of kerogen

Fuel ◽  
2022 ◽  
Vol 309 ◽  
pp. 122039
Author(s):  
Archana Jagadisan ◽  
Zoya Heidari
Nanoscale ◽  
2017 ◽  
Vol 9 (48) ◽  
pp. 19058-19065 ◽  
Author(s):  
Suprem R. Das ◽  
Srilok Srinivasan ◽  
Loreen R. Stromberg ◽  
Qing He ◽  
Nathaniel Garland ◽  
...  

(Left) Scanning electron microscopy micrographs and corresponding contact angle (CA) images for (top) thermally annealed inkjet printed graphene (IPG) and (bottom) laser annealed (IPG). (Right) Molecular dynamic simulation results correlating CA and changes in graphene petal orientation due to laser treated IPG.


2016 ◽  
Vol 2016 ◽  
pp. 1-10 ◽  
Author(s):  
Kiran Dashrath Rasal ◽  
Vemulawada Chakrapani ◽  
Swagat Kumar Patra ◽  
Shibani D. Mohapatra ◽  
Swapnarani Nayak ◽  
...  

The myostatin (MSTN) is a known negative growth regulator of skeletal muscle. The mutated myostatin showed a double-muscular phenotype having a positive significance for the farmed animals. Consequently, adequate information is not available in the teleosts, including farmed rohu carp,Labeo rohita. In the absence of experimental evidence, computational algorithms were utilized in predicting the impact of point mutation of rohu myostatin, especially its structural and functional relationships. The four mutations were generated at different positions (p.D76A, p.Q204P, p.C312Y, and p.D313A) of MSTN protein of rohu. The impacts of each mutant were analyzed using SIFT, I-Mutant 2.0, PANTHER, and PROVEAN, wherein two substitutions (p.D76A and p.Q204P) were predicted as deleterious. The comparative structural analysis of each mutant protein with the native was explored using 3D modeling as well as molecular-dynamic simulation techniques. The simulation showed altered dynamic behaviors concerning RMSD and RMSF, for either p.D76A or p.Q204P substitution, when compared with the native counterpart. Interestingly, incorporated two mutations imposed a significant negative impact on protein structure and stability. The present study provided the first-hand information in identifying possible amino acids, where mutations could be incorporated into MSTN gene of rohu carp including other carps for undertaking furtherin vivostudies.


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