QUANTUM‐MECHANICAL STUDIES OF ENVIRONMENTAL EFFECTS ON BIOMOLECULES I. HYDRATION OF FORMAMIDE

Abstract

As a first step in a general quantum‐mechanical investigation of environmental effects on the structure and properties of biomolecules, the non‐empirical ab initio self‐consistent field molecular orbital method has been employed for the determination of the principal hydration sites of formamide and of the essential characteristics of the monohydrates. In view of the extension of the study to more complex systems, the validity of a simplified treatment taking into account only the electrostatic parts of the interaction energy between formamide and water has also been investigated.