A novel method for characterization of three-dimensional reaction fields based on electrostatic and steric interactions toward the goal of quantitative analysis and understanding of organic reactions

Journal of Chemical Information and Computer Sciences

Volumn 39, Issue 4, 1999, Pages 671-678

  Satoh, Hiroko ^a,b   Itono, Sachiko ^c   Funatsu, Kimito ^d   Takano, Keiko ^c   Nakata, Tadashi ^a  

^a INST OF PHYS AND CHEMICAL RESEARCH   (Japan)

^b JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

^c OCHANOMIZU UNIVERSITY   (Japan)

^d TOYOHASHI UNIVERSITY OF TECHNOLOGY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0007824117     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci9801567     Document Type: Article

References (19)

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14. Parameters and a mathematical scheme for van der Waals energy calculations are of MM3 '96 from QCPE.
15. electro.
16. Kohonen, T. Biol. Cybern. 1982, 43, 59. Kohonen neural network program used in this study is one module of TUT_SOM, which is a program package developed by K. Funatsu in Toyohashi University of Technology. TUT_SOM includes two neural network programs (Kohonen neural network and counterpropagation neural network), two programs for recognition of boundaries among weight vectors on Kohonen map (U-matrix and Potential functions methods), and several convenient graphic viewers of the results given by the above programs.
17. Ultsch, A.; Guimaraes, G.; Korus, D.; Li, H. Proc. Transputer Anvender Treffen/World Transputer Congress TAT/WTC 93 Aachen: Springer-Verlag: New York, 1993; pp 194-203.
18. The U-matrix treatment was executed by the TUT_SOM.
19. The reason why some equivalent atoms (e.g., boron atoms in diborane) are on the different neurons is that the current FRAU does not perfectly evenly set dots on the frontier surface although the values of the FRAU features of the equivalent atoms are very close. This problem is to be refined in future.