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On chirality or planality controle in molecular mchanics
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- Kamiya Kenshu
- School of science, Kitasato university
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- Ando Sho
- School of science, Kitasato university
Bibliographic Information
- Other Title
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- 分子力学法における不斉性・平面性拘束について
Description
We propose a new form of penalty function to constrain molecular structural chirality or planelity in molecular mechanics calculation. By using the signed volume of tetrahedral structure spanned with four unit vectors arround centered chiral carbon atom as a single variable index of the chirality, all chemical bonds are treated as symmetrically equivalent, and any form of single variable function is available for the constraint penalty function. The index of chirality can be extended for the three chemical bond case, and can be used as symmetrical planer constraint penalty functions.
Journal
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- Proceedings of the Symposium on Chemoinformatics
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Proceedings of the Symposium on Chemoinformatics 2012 (0), P18-P18, 2012
Division of Chemical Information and Computer Sciences The Chemical Society of Japan
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Details 詳細情報について
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- CRID
- 1390282680714522624
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- NII Article ID
- 130004575104
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- Text Lang
- ja
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- Data Source
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- JaLC
- CiNii Articles
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- Abstract License Flag
- Disallowed