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• W2040774555 abstract "A method is proposed for the simple determination of orientation of water molecules in a polar environment. We define four reference points around the molecule. Two of them correspond to hypothetical lone-pair centres near the water oxygen atom; the other two are located 100 pm apart from hydrogen atoms along the OH bond. We calculate the electrostatic potential of the environment as well as the water molecule in these reference points by the bond increment approximation and define a function, F, that is the sum of potential products for the reference points. It is postulated that the orientation, corresponding to the minimum of F (keeping the water oxygen atom at a fixed position) yields the optimal geometric arrangement. The validity of this approximation is demonstrated on various examples, including fragments of proteins, where the reference orientations were determined by the ab initio method with STO-3G and 4-31G basis sets." @default.
• W2040774555 created "2016-06-24" @default.
• W2040774555 creator A5064012236 @default.
• W2040774555 date "1988-12-01" @default.
• W2040774555 modified "2023-09-26" @default.
• W2040774555 title "Simple determination of water orientation around hydrated molecules" @default.
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• W2040774555 doi "https://doi.org/10.1016/0166-1280(88)80503-7" @default.
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