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Quantum mechanical studies of environmental effects on biomolecules. An ab initio study of the hydration of dimethylphosphate

✍ Scribed by A. Pullman; H. Berthod; N. Gresh

Publisher
Elsevier Science
Year
1975
Tongue
English
Weight
380 KB
Volume
33
Category
Article
ISSN
0009-2614

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✦ Synopsis

ST0 3G SCF computations

are used to determine the most favorable sites of water fixation and the lability of the bindin on the dimethyiphosphata anidn. A newly circuhr region of attraction fo7 water'surrounds ach of the anionic oxygens and a number of other possible hydr-tion sites ye found with very dmilzr binding energies. As a result, many possibilities exist for the constitution of the fust hydration shell which is &own to be able to accgmmcdate up to six water molecules.

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