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Numerical Techniques to Optimize Free Energy Estimation Using Thermodynamic Integration

โœ Scribed by Shyu, Conrad; Ytreberg, F. Marty


Book ID
122322952
Publisher
Biophysical Society
Year
2009
Tongue
English
Weight
80 KB
Volume
96
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