Re-evaluation of 1,4-Non-bonded interactions in molecular mechanics
Tsuneo Hirano
Department of Synthetic Chemistry, Faculty of Engineering, University of Tokyo, Hongo, Bunkyo-ku, Tokyo 113, Japan
Search for more papers by this authorTakeshi Miyajima
Department of Synthetic Chemistry, Faculty of Engineering, University of Tokyo, Hongo, Bunkyo-ku, Tokyo 113, Japan
Search for more papers by this authorKeisuke Imai
Department of Chemistry, Faculty of Science, Hokkaido Unversity, Sapporo 060, Japan
On leave of absence from the Exploratory Research Laboratories, Fujisawa Pharmaceutical Co., Ltd, 5–2–3 Tokodai, Tsukuba 30026, Japan.
Search for more papers by this authorTeruyo Fujiyoshi-yoneda
Department of Chemistry, Faculty of Science, Hokkaido Unversity, Sapporo 060, Japan
Search for more papers by this authorCorresponding Author
Eiji Ōsawa
Department of Chemistry, Faculty of Science, Hokkaido Unversity, Sapporo 060, Japan
Department of Knowledge-Based Information Engineering, Toyohashi University of Technology, Tempaku-cho, Toyohashi 441, Japan===Search for more papers by this authorTsuneo Hirano
Department of Synthetic Chemistry, Faculty of Engineering, University of Tokyo, Hongo, Bunkyo-ku, Tokyo 113, Japan
Search for more papers by this authorTakeshi Miyajima
Department of Synthetic Chemistry, Faculty of Engineering, University of Tokyo, Hongo, Bunkyo-ku, Tokyo 113, Japan
Search for more papers by this authorKeisuke Imai
Department of Chemistry, Faculty of Science, Hokkaido Unversity, Sapporo 060, Japan
On leave of absence from the Exploratory Research Laboratories, Fujisawa Pharmaceutical Co., Ltd, 5–2–3 Tokodai, Tsukuba 30026, Japan.
Search for more papers by this authorTeruyo Fujiyoshi-yoneda
Department of Chemistry, Faculty of Science, Hokkaido Unversity, Sapporo 060, Japan
Search for more papers by this authorCorresponding Author
Eiji Ōsawa
Department of Chemistry, Faculty of Science, Hokkaido Unversity, Sapporo 060, Japan
Department of Knowledge-Based Information Engineering, Toyohashi University of Technology, Tempaku-cho, Toyohashi 441, Japan===Search for more papers by this authorAbstract
Analysis of the sum of two-centre terms obtained from semi-empirical molecular orbital calculations into atom-pair interactions revealed a unique behaviour of 1,4-non-bonded atom-pair interactions compared with 1,5- and longer range interactions. Explicit inclusion of a special 1,4-non-bonded interaction term in an MM2-like molecular mechanics scheme gave a test force field with good performance.
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