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Ab initio SCF study of the interaction between L ‐serine phosphate and ammonia
Author(s) -
Nakamura Y.,
Lunell S.
Publication year - 1989
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560360506
Subject(s) - chemistry , supermolecule , serine , phosphate , ammonia , ion , ab initio , molecule , ammonium , basis set , computational chemistry , crystallography , biochemistry , enzyme , organic chemistry
The possible conformational changes of L ‐serine phosphate due to the interaction with ammonia are investigated by means of ab initio MO‐LCAO‐SCF calculations, using a supermolecule approach and an STO ‐3G basis set. The most favorable conformation of a four‐hydrated L ‐serine phosphate anion is found to be changed by the binding of an ammonium ion. Cointeraction of ammonia and NH 4 +suggests another conformational change through the displacement of the bridging water molecule of the polyhydrated L ‐serine phosphate anion.