Effect of Temperature on Water Molecules in a Model Epoxy Molding Compound: Molecular Dynamics Simulation Approach

2011 ◽  
Vol 1 (10) ◽  
pp. 1533-1542 ◽  
Author(s):  
Seung Geol Lee ◽  
Ji Il Choi ◽  
Wonsang Koh ◽  
Seung Soon Jang ◽  
Jongman Kim ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Effect Of Temperature ◽  
Water Molecules ◽  
Simulation Approach ◽  
Epoxy Molding Compound ◽  
Molding Compound

scholarly journals Effects of the Temperature and the pH on the Main Protease of SARS-CoV-2: A Molecular Dynamics Simulation Study

2021 ◽  
Vol 12 (6) ◽  
pp. 7239-7248
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Root Mean Square ◽  
Dynamics Simulation ◽  
Effect Of Temperature ◽  
Water Molecules ◽  
Mean Square ◽  
Main Protease ◽  
Decreasing Ph ◽  
Increasing Temperature

The novel coronavirus, recognized as COVID-19, is the cause of an infection outbreak in December 2019. The effect of temperature and pH changes on the main protease of SARS-CoV-2 were investigated using all-atom molecular dynamics simulation. The obtained results from the root mean square deviation (RMSD) and root mean square fluctuations (RMSF) analyses showed that at a constant temperature of 25℃ and pH=5, the conformational change of the main protease is more significant than that of pH=6 and 7. Also, by increasing temperature from 25℃ to 55℃ at constant pH=7, a remarkable change in protein structure was observed. The radial probability of water molecules around the main protease was decreased by increasing temperature and decreasing pH. The weakening of the binding energy between the main protease and water molecules due to the increasing temperature and decreasing pH has reduced the number of hydrogen bonds between the main protease and water molecules. Finding conditions that alter the conformation of the main protease could be fundamental because this change could affect the virus’s functionality and its ability to impose illness.

scholarly journals Transport properties of water molecules confined between hydroxyapaptite surfaces: A Molecular dynamics simulation approach

2017 ◽  
Vol 418 ◽  
pp. 296-301 ◽  
Author(s):  
Muthuramalingam Prakash ◽  
Thibault Lemaire ◽  
Devis Di Tommaso ◽  
Nora de Leeuw ◽  
Marius Lewerenz ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Transport Properties ◽  
Dynamics Simulation ◽  
Water Molecules ◽  
Simulation Approach

scholarly journals Distribution and Transport of CO2 in Hydrated Hyperbranched Poly(ethylenimine) Membranes: A Molecular Dynamics Simulation Approach

ACS Omega ◽  
2021 ◽  
Vol 6 (4) ◽  
pp. 3390-3398
Author(s):  
Kyung Il Kim ◽  
Robin Lawler ◽  
Hyun June Moon ◽  
Pavithra Narayanan ◽  
Miles A. Sakwa-Novak ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Simulation Approach ◽  
Hyperbranched Poly
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