most citedReducing the Bias and Uncertainty of Free Energy Estimates by Using Regression to Fit Thermodynamic Integration Data

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physics.comp-ph2008★ 1 cited

Reducing the Bias and Uncertainty of Free Energy Estimates by Using Regression to Fit Thermodynamic Integration Data

Conrad Shyu, F. Marty Ytreberg

This report presents the application of polynomial regression for estimating free energy differences using thermodynamic integration. We employ linear regression to construct a pol…

physics.comp-ph2008

Accurate Estimation of Solvation Free Energy Using Polynomial Fitting Techniques

Conrad Shyu, F. Marty Ytreberg

This report details an approach to improve the accuracy and precision of free energy difference estimates using thermodynamic integration data (slope of the free energy with respec…