Free energy profiles of amino acid side chain analogs near water-vapor interface obtained via MD simulations

2010 ◽  
Vol 31 (1) ◽  
pp. 204-216 ◽  
Author(s):  
Alexey K. Shaytan ◽  
Victor A. Ivanov ◽  
Konstantin V. Shaitan ◽  
Alexei R. Khokhlov
Keyword(s):  
Free Energy ◽  
Water Vapor ◽  
Amino Acid ◽  
Md Simulations ◽  
Side Chain ◽  
Amino Acid Side Chain ◽  
Vapor Interface ◽  
Energy Profiles ◽  
Free Energy Profiles

Binding of bivalent metal cations by α-l-guluronate: insights from the DFT-MD simulations

2015 ◽  
Vol 39 (5) ◽  
pp. 3987-3994 ◽  
Author(s):  
Wojciech Plazinski ◽  
Mateusz Drach
Keyword(s):  
Free Energy ◽  
Metal Ion ◽  
Md Simulations ◽  
Ion Binding ◽  
Metal Ion Binding ◽  
Bivalent Metal ◽  
Energy Profiles ◽  
Molecular Aspects ◽  
Insight Into ◽  
Free Energy Profiles

Theoretically calculated free energy profiles give insight into the molecular aspects of metal ion binding by uronate biopolymers.

scholarly journals Can the roles of polar and non-polar moieties be reversed in non-polar solvents?

2020 ◽  
Vol 22 (44) ◽  
pp. 25848-25858 ◽  
Author(s):  
Cedrix J. Dongmo Foumthuim ◽  
Manuel Carrer ◽  
Maurine Houvet ◽  
Tatjana Škrbić ◽  
Giuseppe Graziano ◽  
...  
Keyword(s):  
Free Energy ◽  
Amino Acid ◽  
Solvation Free Energy ◽  
Thermodynamic Integration ◽  
Side Chain ◽  
Amino Acid Side Chain ◽  
Polar Solvents ◽  
Polar Water

Using thermodynamic integration, we study the solvation free energy of 18 amino acid side chain equivalents in solvents with different polarities, ranging from the most polar water to the most non-polar cyclohexane.

scholarly journals Particle Diffusivity and Free-Energy Profiles in Hydrogels from Time-Resolved Penetration Data

2021 ◽  
Author(s):  
Amanuel Wolde-Kidan ◽  
Anna Herrmann ◽  
Albert Prause ◽  
Michael Gradzielski ◽  
Rainer Haag ◽  
...  
Keyword(s):  
Free Energy ◽  
Time Resolved ◽  
Energy Profiles ◽  
Penetration Data ◽  
Free Energy Profiles
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