Development of an Applications for a Simulater of Intermolecular Potentials. III. Development of SIMP/II and SIMP/D and Their Application

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概要

• 論文の詳細を見る

• SIMP/II, a revised version of SIMP which is a simulater of intermolecular potentials based on modified neglect of diatomic overlap (MNDO) approximation, has been developed. SIMP/D, which can approximately estimate dispersion energies using the second order sum-of-state perturbation method based on neglect of diatomic differential overlap (NDDO) approximation, has also been developed. The SIMP/II and SIMP/D systems were used to calculate the stacking energies between the two bases in nucleic acids. The results were in fair agreement with the ab initio calculations, thus confirming the utility benefits of the new versions.

• 社団法人日本薬学会の論文
• 1994-05-15

著者

• 藤原 英明

  大阪大 医

• 藤原 英明

  Faculty Of Pharmaceutical Sciences Osaka University

• 佐々木 喜男

  Faculty of Pharmaceutical Sciences, Osaka University

• 佐々木 喜男

  Faculty Of Pharmaceutical Sciences Osaka University

• 本井 洋子

  Faculty Of Pharmaceutical Sciences Osaka University

• Takagi T

  Faculty Of Pharmaceutical Sciences Setsunan University

• 谷 美香

  Faculty of Pharmaceutical Sciences, Osaka University

• 高木 達也

  Genome Information Research Center, Osaka University

• 松尾 三四郎

  Faculty of Pharmaceutical Sciences, Osaka University

• 田中 明人

  Faculty of Pharmaceutical Sciences, Osaka University

• 佐々木 善男

  Faculty of Pharmaceutical Sciences, Osaka University

• 田中 明人

  New Drug Research Laboratories, Fujisawa Pharmaceutical Co., Ltd.,

• 高木 達也

  Genome Information Research Center Osaka University

• 高木 達也

  大阪大 大学院

• 谷 美香

  Faculty Of Pharmaceutical Sciences Osaka University

• 田中 明人

  New Drug Research Laboratories Fujisawa Pharmaceutical Co. Ltd.

• 松尾 三四郎

  Faculty Of Pharmaceutical Sciences Osaka University

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