The Journal of Computer Chemistry, Japan, Vol. 4, No. 3 (2005)

General Papers

• Neural Network Prediction of Carcinogenicity of Diverse Organic Compounds

  Kazutoshi TANABE, Norihito OHMORI, Shuichiro ONO, Takahiro SUZUKI, Takatoshi MATSUMOTO, Umpei NAGASHIMA and Hiroyuki UESAKA

• Prediction of High-Spin Ground States of Biguanide Trication and Biuret Trication as a Design for Novel Polymer Ferrromagnets

  Masashi HATANAKA and Ryuichi SHIBA

• Development of a Program to Estimate Dye-Configurations in Chirogenic Porphyrin Ensembles from UV-Vis. and CD Spectra

  Takaharu MORI and Takeshi YAMAMURA

• Development of Modrast-P with GTK+

  Kazuhiro SASA, Kazunori MURATA, Takeshi UNO, Haruhisa HAYASHI and Hidehiko NAKANO

Note

• Replica Exchange Monte Carlo Simulations for Folding of Di-Block Polyampholyte

  Yuri YAMADA, Yosuke UEDA and Yosuke KATAOKA