Development of the four-body corrected fragment molecular orbital (FMO4) method
✍ Scribed by Tatsuya Nakano; Yuji Mochizuki; Katsumi Yamashita; Chiduru Watanabe; Kaori Fukuzawa; Katsunori Segawa; Yoshio Okiyama; Takayuki Tsukamoto; Shigenori Tanaka
- Book ID
- 113555353
- Publisher
- Elsevier Science
- Year
- 2012
- Tongue
- English
- Weight
- 474 KB
- Volume
- 523
- Category
- Article
- ISSN
- 0009-2614
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## Abstract The three‐body energy expansion in the fragment molecular orbital method (FMO) was applied to the 2nd order Møller–Plesset theory (MP2). The accuracy of both the two and three‐body expansions was determined for water clusters, alanine __n__‐mers (α‐helices and β‐strands) and one synthet
## Abstract We performed fragment molecular orbital (FMO) calculations to examine the molecular interactions between the prion protein (PrP) and GN8, which is a potential curative agent for prion diseases. This study has the following novel aspects: we introduced the counterpoise method into the FM