Conformational analysis of Be(II) and Mg(II) complexes of N-acetyl alanine methyl ester
Conformational changes of N-acetyl alanine methyl ester upon binding of Be(II) and Mg(II) have been investigated by means of ab initio MO-SCF calculations with minimal basis set. Results obtained with single step optimized geometries are compared with those computed with full energy gradient optimiz...
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Main Authors: | , , , |
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Format: | Article |
Published: |
2018
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Online Access: | https://repository.li.mahidol.ac.th/handle/123456789/15704 |
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Institution: | Mahidol University |