Protonation state and free energy calculation of HIV-1 protease–inhibitor complex based on electrostatic polarisation effect

2013 ◽  
Vol 112 (12) ◽  
pp. 1659-1669 ◽  
Author(s):  
Maoyou Yang ◽  
Xiaonan Jiang ◽  
Ning Jiang
Keyword(s):  
Free Energy ◽  
Protease Inhibitor ◽  
Free Energy Calculation ◽  
Energy Calculation ◽  
Protonation State ◽  
Inhibitor Complex ◽  
Polarisation Effect ◽  
Hiv 1

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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