Quantum-mechanical studies of environmental effects on biomolecules. I. Hydration of formamide.
作者： G. Alagona , A. Pullman , E. Scrocco , J. Tomasi
DOI: 10.1111/J.1399-3011.1973.TB03459.X
关键词:
摘要: As a first step in general quantum-mechanical investigation of environmental effects on the structure and properties biomolecules, non-empirical ab initio self-consistent field molecular orbital method has been employed for determination principal hydration sites formamide essential characteristics monohydrates. In view extension study to more complex systems, validity simplified treatment taking into account only electrostatic parts interaction energy between water also investigated.
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