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Free Energy Simulations: Thermodynamic Reversibility and Variability

✍ Scribed by Shobana, ; Roux, Benoît; Andersen, Olaf S.


Book ID
127159357
Publisher
American Chemical Society
Year
2000
Tongue
English
Weight
215 KB
Volume
104
Category
Article
ISSN
0022-3654

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Efficiency of alchemical free energy sim
✍ Stefan Bruckner; Stefan Boresch 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 171 KB

## Abstract We attempt to optimize the efficiency of thermodynamic integration, as defined by the minimal number of unphysical intermediate states required for the computation of accurate and precise free energy differences. The suitability of various numerical quadrature methods is tested. In part