• Nuclear Engineering and Technology
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• v.9 no.1
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• pp.39-44
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• 1977

The configuratior and conformation of N-methyl-C-phenylalkyl-ketimine isomers, Ph-CR=N$CH_3$ (R=H, $CH_3$, $CH_3$CH$_2$), have been studied from extended Huckel molecular orbital calculations. The result shows that the E-configuration of the C=N double bond is favored compared with that of the Z-configuration. The most preferable conformation of the phenyl ring rotamer in N-methyl-C-phenylaldimine and N-methyl-C-phenylmethylketimine are the coplanar forms with regard to the C=N plane, but the conformation of the $CH_3$CH$_2$-rotamer, in N-methyl-C-phenylethyl-ketimine, the gauche form (dihedral angle between C=N and $CH_3$CH$_2$- plane=90$^{\circ}$) is favored.

• KIPS Transactions on Computer and Communication Systems
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• v.4 no.1
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• pp.1-4
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• 2015

This paper presents an algorithm for finding valid side chain conformations of amino acids, when given channel is transformed. The suggested algorithm implements a protein molecule with flexible side chains based on the flexibility of amino acids, and extracts adjacent amino acids that affect the formation of the channel. We detect the collision between adjacent amino acids and neighbors, in order to exclude invalid side chain conformations. Then, we construct the rotation angle combination tree to choose valid side chain conformations.