A comparison of inter-particle potentials for molecular dynamic simulation of the impact of collision cascades on xenon bubbles in plutonium dioxide

2020 ◽  
Author(s):  
D. D. Seitov ◽  
S. S. Pitskhelaury ◽  
K. A. Nekrasov ◽  
A. Ya. Kupryazhkin
Keyword(s):  
Molecular Dynamic Simulation ◽  
Molecular Dynamic ◽  
Dynamic Simulation ◽  
Plutonium Dioxide ◽  
The Impact

scholarly journals Identification of Deleterious Mutations inMyostatinGene of Rohu Carp (Labeo rohita) Using Modeling and Molecular Dynamic Simulation Approaches

2016 ◽  
Vol 2016 ◽  
pp. 1-10 ◽  
Author(s):  
Kiran Dashrath Rasal ◽  
Vemulawada Chakrapani ◽  
Swagat Kumar Patra ◽  
Shibani D. Mohapatra ◽  
Swapnarani Nayak ◽  
...  
Keyword(s):  
Molecular Dynamic Simulation ◽  
Molecular Dynamic ◽  
Dynamic Simulation ◽  
Negative Impact ◽  
Labeo Rohita ◽  
Functional Relationships ◽  
Simulation Techniques ◽  
Significant Negative Impact ◽  
The Impact

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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