## Abstract This report details an approach to improve the accuracy of free energy difference estimates using thermodynamic integration data (slope of the free energy with respect to the switching variable ฮป) and its application to calculating solvation free energy. The central idea is to utilize p
โฆ LIBER โฆ
Polynomial Fitting Techniques for Accurate Estimation of Solvation Free Energy Using Thermodynamic Integration
โ Scribed by Shyu, Conrad; Ytreberg, F. Marty
- Book ID
- 119207788
- Publisher
- Biophysical Society
- Year
- 2011
- Tongue
- English
- Weight
- 37 KB
- Volume
- 100
- Category
- Article
- ISSN
- 0006-3495
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## Abstract This report presents the application of polynomial regression for estimating free energy differences using thermodynamic integration data, i.e., slope of free energy with respect to the switching variable ฮป. We employ linear regression to construct a polynomial that optimally fits the t
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