Molecular dynamics simulations of the enhanced recovery of confined methane with carbon dioxide

2015 ◽  
Vol 17 (47) ◽  
pp. 31887-31893 ◽  
Author(s):  
Quanzi Yuan ◽  
Xueyan Zhu ◽  
Kui Lin ◽  
Ya-Pu Zhao
Keyword(s):  
Carbon Dioxide ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Enhanced Recovery ◽  
Dynamics Simulations ◽  
First Time

For the first time, the enhanced recovery of confined methane (CH4) with carbon dioxide (CO2) is investigated through molecular dynamics simulations.

Absorption of Mechanical Energy via Formation of Ice Nanotubes in Zeolite

2021 ◽  
Author(s):  
Kenji Mochizuki
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Heterogeneous System ◽  
Mechanical Energy ◽  
Bulk Water ◽  
Pure Silica ◽  
Dynamics Simulations ◽  
First Time

Abstract Molecular dynamics simulations are carried out for a heterogeneous system composed of bulk water and pure-silica zeolites of the AFI type. Our simulations show, for the first time, the...

Molecular insight into the Mullins effect: irreversible disentanglement of polymer chains revealed by molecular dynamics simulations

2017 ◽  
Vol 19 (29) ◽  
pp. 19468-19477 ◽  
Author(s):  
Chi Ma ◽  
Tuo Ji ◽  
Christopher G. Robertson ◽  
R. Rajeshbabu ◽  
Jiahua Zhu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Molecular Model ◽  
Polymer Chains ◽  
Mullins Effect ◽  
Key Characteristics ◽  
Dynamics Simulations ◽  
First Time ◽  
Insight Into

For the first time, the key characteristics associated with the Mullins effect are captured by a molecular model.

Carbon Dioxide Solubility in Three Fluorinated Polyimides Studied by Molecular Dynamics Simulations

2010 ◽  
Vol 43 (5) ◽  
pp. 2605-2621 ◽  
Author(s):  
Sudharsan Pandiyan ◽  
David Brown ◽  
Sylvie Neyertz ◽  
N. F. A. van der Vegt
Keyword(s):  
Carbon Dioxide ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Fluorinated Polyimides ◽  
Dynamics Simulations

scholarly journals Mechanism of allosteric activation of human mRNA cap methyltransferase (RNMT) by RAM: Insights from accelerated molecular dynamics simulations

2019 ◽  
Author(s):  
Juan A. Bueren-Calabuig ◽  
Marcus Bage ◽  
Victoria H. Cowling ◽  
Andrei V. Pisliakov
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Rna Polymerase Ii ◽  
Active Site ◽  
Allosteric Regulation ◽  
Dynamic Network ◽  
Binding Model ◽  
Accelerated Molecular Dynamics ◽  
Dynamics Simulations ◽  
First Time

ABSTRACTThe RNA guanine-7 methyltransferase (RNMT) in complex with RNMT-Activating Miniprotein (RAM) catalyses the formation of a N7-methylated guanosine cap structure on the 5’ end of nascent RNA polymerase II transcripts. The mRNA cap protects the transcript from exonucleases and recruits cap-binding complexes that mediate RNA processing, export and translation. By using microsecond standard and accelerated molecular dynamics simulations, we provide for the first time a detailed molecular mechanism of allosteric regulation of RNMT by RAM. We show that RAM selects the RNMT active site conformations that are optimal for binding of substrates (AdoMet and the cap), thus enhancing their affinity. Furthermore, our results strongly suggest the likely scenario in which the cap binding promotes the subsequent AdoMet binding, consistent with the previously suggested cooperative binding model. By employing the dynamic network and community analyses, we revealed the underlying long-range allosteric networks and paths that are crucial for allosteric regulation by RAM. Our findings complement and explain previous experimental data on RNMT activity. Moreover, this study provides the most complete description of the cap and AdoMet binding poses and interactions within the enzyme’s active site. This information is critical for the drug discovery efforts that consider RNMT as a promising anti-cancer target.

scholarly journals Interaction of stable aggregates drives the precipitation of calcium phosphate in supersaturated solutions

CrystEngComm ◽  
2019 ◽  
Vol 21 (42) ◽  
pp. 6354-6364 ◽  
Author(s):  
R. Innocenti Malini ◽  
C. L. Freeman ◽  
J. H. Harding
Keyword(s):  
Molecular Dynamics ◽  
Calcium Phosphate ◽  
Molecular Dynamics Simulations ◽  
Amorphous Calcium Phosphate ◽  
Calcium Phosphate Nanoparticles ◽  
Dynamics Simulations ◽  
First Time ◽  
Supersaturated Solutions

Using molecular dynamics simulations, we show for the first time that calcium phosphate nanoparticles of eight formula units are thermodynamically stable and could be key in the nucleation of amorphous calcium phosphate.

Molecular Dynamics Simulations of Carbon Dioxide Intercalation in Hydrated Na-Montmorillonite

2013 ◽  
Vol 117 (21) ◽  
pp. 11028-11039 ◽  
Author(s):  
Evgeniy M. Myshakin ◽  
Wissam A. Saidi ◽  
Vyacheslav N. Romanov ◽  
Randall T. Cygan ◽  
Kenneth D. Jordan
Keyword(s):  
Carbon Dioxide ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulations
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