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Evaluation of the Molecular Configuration Integral in All Degrees of Freedom for the Direct Calculation of Conformational Free Energies: Prediction of the Anomeric Free Energy of Monosaccharides

✍ Scribed by Kolossváry, István

Book ID
120205740
Publisher
American Chemical Society
Year
1997
Tongue
English
Weight
125 KB
Volume
101
Category
Article
ISSN
1089-5639

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On the direct calculation of the free en
On the direct calculation of the free energy of quantization for molecular systems in the condensed phase
✍ Daan P. Geerke; Sandra Luber; Koni H. Marti; Wilfred F. Van Gunsteren 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 320 KB

## Abstract Using the path integral formalism or the Feynman‐Hibbs approach, various expressions for the free energy of quantization for a molecular system in the condensed phase can be derived. These lead to alternative methods to directly compute quantization free energies from molecular dynamics