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- W2131099602 abstract "The free energy of hydration and the potentials of mean force observed in protein sturctures can reproduced using accessible (Lee & Richards, 1971) and contact (Chothia, 1984) surfaces to describe solvent-atom and atom-atom non-covalent interactions respectively. A computer algorithm for calculating and optimizing the extent of these surface areas in a molecule that are accessible to the solvent or in contact with non-solvent atoms has been implemented as new restraints in a modified version of the least-squares refinement program of Hendrickson & Konnert (Hendrickson & Konnert, 1980). This information can thus be used either as added data during the crystallographic X-ray refinement or, independently, in the analysis and modelization of molecular structures. The algorithm appears very well suited for studying the structure and interactions of protein and nucleic acids. [Butll. Soc. Cat . Cien.[, Vol. XII, Num. 2, 1991 488 X. DE LA CRUZ 1. ELLA" @default.
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- W2131099602 date "1991-01-01" @default.
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- W2131099602 title "Evaluation of free energy for non-covalent interactions in protein structures" @default.
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