Biased Sampling of Nonequilibrium Trajectories:  Can Fast Switching Simulations Outperform Conventional Free Energy Calculation Methods?†

2005 ◽  
Vol 109 (14) ◽  
pp. 6902-6915 ◽  
Author(s):  
Harald Oberhofer ◽  
Christoph Dellago ◽  
Phillip L. Geissler
Keyword(s):  
Free Energy ◽  
Free Energy Calculation ◽  
Biased Sampling ◽  
Energy Calculation ◽  
Calculation Methods ◽  
Fast Switching

Free Energy Calculation Methods of Biomolecules

2011 ◽  
Vol 27 (5) ◽  
pp. 395-402 ◽  
Author(s):  
Changjun CHEN ◽  
Yanzhao HUANG ◽  
Yi XIAO
Keyword(s):  
Free Energy ◽  
Free Energy Calculation ◽  
Energy Calculation ◽  
Calculation Methods

Free-energy calculation methods for collective phenomena in membranes

2015 ◽  
Vol 48 (34) ◽  
pp. 343001 ◽  
Author(s):  
Yuliya G Smirnova ◽  
Marc Fuhrmans ◽  
Israel A Barragan Vidal ◽  
Marcus Müller
Keyword(s):  
Free Energy ◽  
Free Energy Calculation ◽  
Energy Calculation ◽  
Collective Phenomena ◽  
Calculation Methods

Assessing the efficiency of free energy calculation methods

2004 ◽  
Vol 120 (8) ◽  
pp. 3563-3578 ◽  
Author(s):  
David Rodriguez-Gomez ◽  
Eric Darve ◽  
Andrew Pohorille
Keyword(s):  
Free Energy ◽  
Free Energy Calculation ◽  
Energy Calculation ◽  
Calculation Methods

scholarly journals Predicting gas selectivity in organic ionic plastic crystals by free energy calculations

RSC Advances ◽  
2021 ◽  
Vol 11 (32) ◽  
pp. 19623-19629
Author(s):  
Vinay S. Kandagal ◽  
Jennifer M. Pringle ◽  
Maria Forsyth ◽  
Fangfang Chen
Keyword(s):  
Free Energy ◽  
Gas Separation ◽  
Free Energy Calculations ◽  
Free Energy Calculation ◽  
Energy Calculation ◽  
Plastic Crystal ◽  
Plastic Crystals ◽  
New Type ◽  
Gas Molecules ◽  
Gas Selectivity

The free energy calculation shows the different free energy changes of the adsorption and absorption of gas molecules into an organic ionic plastic crystal, successfully predicting the gas selectivity of this new type of gas separation material.

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