Thermodynamic integration calculations of binding free energy difference for Gly-169 mutation in subtilisin BPN′

1993 ◽  
Vol 15 (1) ◽  
pp. 5-9 ◽  
Author(s):  
Cun Xin Wang ◽  
Yun Yu Shi ◽  
Feng Zhou ◽  
Lu Wang
Keyword(s):  
Free Energy ◽  
Binding Free Energy ◽  
Energy Difference ◽  
Thermodynamic Integration ◽  
Free Energy Difference

On the relationship between free energy difference calculations by thermodynamic integration and harmonic frequency analysis

2009 ◽  
Vol 87 (3) ◽  
pp. 496-501
Author(s):  
Jason Jechow ◽  
Tom Ziegler
Keyword(s):  
Free Energy ◽  
Statistical Mechanics ◽  
Frequency Analysis ◽  
Helmholtz Free Energy ◽  
Energy Difference ◽  
Thermodynamic Integration ◽  
Point Of View ◽  
Harmonic Frequency ◽  
Free Energy Difference ◽  
The Relationship

Harmonic frequency analysis (HFA), based on statistical mechanics, is a widely used and powerful tool for evaluating free energy changes between molecular states. It has, as such, been employed extensively to evaluate the free energy of reaction and activation for chemical processes. Alternatively, free energy differences can be calculated using thermodynamic integration (TI). In TI, the force on a constrained reaction coordinate is calculated, and this force from a to b is integrated to obtain the Helmholtz free energy change ΔAab. Although HFA and TI clearly are related from a fundamental statistical mechanics point-of-view, the relationship is not immediately obvious when one considers the quite different procedures applied in the two methods. This article provides a detailed analysis and proof of the relation between HFA and TI.

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