Temperature-dependent solubilities and mean ionic activity coefficients of alkali halides in water from molecular dynamics simulations

2015 ◽  
Vol 143 (4) ◽  
pp. 044505 ◽  
Author(s):  
Zoltan Mester ◽  
Athanassios Z. Panagiotopoulos
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Activity Coefficients ◽  
Alkali Halides ◽  
Temperature Dependent ◽  
Ionic Activity ◽  
Dynamics Simulations ◽  
Mean Ionic Activity Coefficients

Promising inhibitors of nsp2 of CHIKV using molecular docking and temperature-dependent molecular dynamics simulations

2021 ◽  
pp. 1-9
Author(s):  
Mahendera Kumar Meena ◽  
Durgesh Kumar ◽  
Kamlesh Kumari ◽  
Nagendra Kumar Kaushik ◽  
Rammapa Venkatesh Kumar ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Docking ◽  
Molecular Dynamics Simulations ◽  
Temperature Dependent ◽  
Dynamics Simulations

Temperature dependent mechanical unfolding of calixarene nanocapsules studied by molecular dynamics simulations

2019 ◽  
Vol 151 (4) ◽  
pp. 045102 ◽  
Author(s):  
Takashi Kato ◽  
Ken Schäfer ◽  
Stefan Jaschonek ◽  
Jürgen Gauss ◽  
Gregor Diezemann
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Temperature Dependent ◽  
Dynamics Simulations

Conformational and aggregation properties of PffBT4T polymers: atomistic insight into the impact of alkyl-chain branching positions

2019 ◽  
Vol 7 (45) ◽  
pp. 14198-14204
Author(s):  
Lu Ning ◽  
Guangchao Han ◽  
Yuanping Yi
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Alkyl Chain ◽  
Temperature Dependent ◽  
Chain Branching ◽  
Alkyl Chains ◽  
Dynamics Simulations ◽  
The Impact ◽  
Insight Into

The impact of the branching positions of alkyl chains on temperature dependent aggregation is rationalized by atomistic molecular dynamics simulations.

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