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제108회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Atomic decomposition of the protein solvation free energy and its application to amyloid-beta protein in water

2011년 8월 1일 12시 41분 29초
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목 <발표Ⅱ>
저자 및
정성호, 함시현
숙명여자대학교 화학과, Korea
We report the development of an atomic decomposition method of the protein solvation free energy in water, which ascribes global change in the solvation free energy to local changes in protein conformation as well as in hydration structure. So far, empirical decomposition analyses based on simple continuum solvation models have prevailed in the study of protein-protein interactions, protein-ligand interactions, as well as in developing scoring functions for computer-aided drug design. However, the use of continuum solvation model suffers serious drawbacks since it yields the protein free energy landscape which is quite different from that of the explicit solvent model and since it does not properly account for the non-polar hydrophobic effects which play a crucial role in biological processes in water. Here, we develop an exact and general decomposition method of the solvation free energy that overcomes these hindrances. We then apply this method to elucidate the molecular origin for the solvation free energy change upon the conformational transitions of 42-residue amyloid-beta protein (Ab42) in water, whose aggregation has been implicated as a primary cause of Alzheimer's disease. We address why Ab42 protein exhibits a great propensity to aggregate when transferred from organic phase to aqueous phase.