Morphometric Approach to the Solvation Free Energy of Complex Molecules
書誌事項
- 公開日
- 2006-08-14
- 権利情報
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- http://link.aps.org/licenses/aps-default-license
- DOI
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- 10.1103/physrevlett.97.078101
- 公開者
- American Physical Society (APS)
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説明
We show that the solvation free energy of a complex molecule such as a protein can be calculated using only four geometrical measures of the molecular structure and corresponding thermodynamical coefficients. We compare results from this morphometric approach to those obtained by an elaborate statistical-mechanical theory in liquid state physics for a large variety of different structures of protein G and find excellent agreement. Since the computational time is drastically reduced, the new approach provides a practical and efficient way for calculating the solvation free energy which can be employed when this quantity has to be calculated for a large number of structures, as in a simulation study of protein folding.
収録刊行物
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- Physical Review Letters
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Physical Review Letters 97 (7), 078101-, 2006-08-14
American Physical Society (APS)
