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The frozen orbital approximation for calculating ionization energies with application to propane

✍ Scribed by Wolfgang Müller; Christoph Nager; Pavel Rosmus


Book ID
103663464
Publisher
Elsevier Science
Year
1980
Tongue
English
Weight
492 KB
Volume
51
Category
Article
ISSN
0301-0104

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Application of the frozen atom approxima
✍ Olgun Guvench; Jörg Weiser; Peter Shenkin; István Kolossváry; W. Clark Still 📂 Article 📅 2001 🏛 John Wiley and Sons 🌐 English ⚖ 135 KB

## Abstract The generalized Born/surface area (GB/SA) continuum model for solvation free energy is a fast and accurate alternative to using discrete water molecules in molecular simulations of solvated systems. However, computational studies of large solvated molecular systems such as enzyme–ligand