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Showing 2008Show all
3 papers · 1 filter
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…
math.AG2008★ 1 cited
Secant varieties of Segre-Veronese varieties P^m x P^n embedded by O(1,2)
Hirotachi Abo, Maria Chiara Brambilla
Let be the Segre-Veronese variety embedded by the morphism given by . In this paper, we provide two functions $\under…
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…