Unraveling the Allosteric Inhibition Mechanism of PTP1B by Free Energy Calculation Based on Umbrella Sampling

2013 ◽  
Vol 53 (5) ◽  
pp. 1157-1167 ◽  
Author(s):  
Wei Cui ◽  
Yuan-Hua Cheng ◽  
Ling-Ling Geng ◽  
Den-Sheng Liang ◽  
Ting-Jun Hou ◽  
...  
Keyword(s):  
Free Energy ◽  
Umbrella Sampling ◽  
Free Energy Calculation ◽  
Inhibition Mechanism ◽  
Energy Calculation ◽  
Allosteric Inhibition

Rapid Free Energy Calculation of Peptide Self-Assembly by REMD Umbrella Sampling

2008 ◽  
Vol 112 (43) ◽  
pp. 13493-13498 ◽  
Author(s):  
Maarten G. Wolf ◽  
Jaap A. Jongejan ◽  
Jon D. Laman ◽  
Simon W. de Leeuw
Keyword(s):  
Free Energy ◽  
Self Assembly ◽  
Umbrella Sampling ◽  
Free Energy Calculation ◽  
Energy Calculation

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

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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