𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Effect of the Integration Method on the Accuracy and Computational Efficiency of Free Energy Calculations Using Thermodynamic Integration

✍ Scribed by Jorge, Miguel; Garrido, Nuno M.; Queimada, António J.; Economou, Ioannis G.; Macedo, Eugénia A.

Book ID
111958502
Publisher
American Chemical Society
Year
2010
Tongue
English
Weight
331 KB
Volume
6
Category
Article
ISSN
1549-9618

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Free energies of hydration from thermody
Free energies of hydration from thermodynamic integration: Comparison of molecular mechanics force fields and evaluation of calculation accuracy
✍ Helms, Volkhard; Wade, Rebecca C. 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 283 KB 👁 3 views

Four commonly used molecular mechanics force fields, CHARMM22, OPLS, CVFF, and GROMOS87, are compared for their ability to reproduce experimental Ž . Ž . free energies of hydration ⌬G from molecular dynamics MD simulations hydr for a set of small nonpolar and polar organic molecules: propane, cyclop

Efficiency of alchemical free energy sim
Efficiency of alchemical free energy simulations. I. A practical comparison of the exponential formula, thermodynamic integration, and Bennett's acceptance ratio method
✍ Stefan Bruckner; Stefan Boresch 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 220 KB

## Abstract We investigate the relative efficiency of thermodynamic integration, three variants of the exponential formula, also referred to as thermodynamic perturbation, and Bennett's acceptance ratio method to compute relative and absolute solvation free energy differences. Our primary goal is t

Reducing the bias and uncertainty of fre
Reducing the bias and uncertainty of free energy estimates by using regression to fit thermodynamic integration data
✍ Conrad Shyu; F. Marty Ytreberg 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 172 KB 👁 2 views

## 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 λ. We employ linear regression to construct a polynomial that optimally fits the t