scholarly journals Molecular Mechanism of Gas Solubility in Liquid: Constant Chemical Potential Molecular Dynamics Simulations

2020 ◽  
Vol 16 (8) ◽  
pp. 5279-5286
Author(s):  
Narjes Ansari ◽  
Tarak Karmakar ◽  
Michele Parrinello
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Molecular Mechanism ◽  
Chemical Potential ◽  
Gas Solubility ◽  
Dynamics Simulations

Estimation of the Chemical Potential and the Activity of NaCl in Molten DyCl3-NaCl by Molecular Dynamics Simulation

1998 ◽  
Vol 53 (8) ◽  
pp. 655-658
Author(s):  
Masanori Sakurai ◽  
Ryuzo Takagi ◽  
Ashok K. Adyaa ◽  
Marcelle Gaune-Escard
Keyword(s):  
Molecular Dynamics ◽  
Phase Diagram ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Chemical Potential ◽  
Dynamics Simulation ◽  
Dynamics Simulations ◽  
Positional Data ◽  
Liquidus Temperatures

Abstract Molecular dynamics simulations of molten DyCl3-NaCl were carried out at liquidus temperatures of the phase diagram. The chemical potential and the activity of NaCl was successfully estimated with the method proposed by Powles et al., which requires only positional data of the ions at the temperatures in question.

scholarly journals Molecular Mechanism of Allosteric Communication in Hsp70 Revealed by Molecular Dynamics Simulations

2012 ◽  
Vol 8 (12) ◽  
pp. e1002844 ◽  
Author(s):  
Federica Chiappori ◽  
Ivan Merelli ◽  
Giorgio Colombo ◽  
Luciano Milanesi ◽  
Giulia Morra
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Molecular Mechanism ◽  
Allosteric Communication ◽  
Dynamics Simulations

Molecular mechanism with regard to the binding selectivity of inhibitors toward FABP5 and FABP7 explored by multiple short molecular dynamics simulations and free energy analyses

2020 ◽  
Vol 22 (4) ◽  
pp. 2262-2275 ◽  
Author(s):  
Jianzhong Chen ◽  
Xinguo Liu ◽  
Shaolong Zhang ◽  
Junxiao Chen ◽  
Haibo Sun ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Fatty Acid ◽  
Molecular Dynamics Simulations ◽  
Molecular Mechanism ◽  
Binding Proteins ◽  
Fatty Acid Binding Proteins ◽  
Binding Selectivity ◽  
Fatty Acid Binding ◽  
Dynamics Simulations

Recently, fatty acid binding proteins 5 and 7 (FABP5 and FABP7) have been regarded as the prospective targets for clinically treating multiple diseases related to FABPs.

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