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학술발표회초록보기

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제108회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Atomic-level investigations on the amyloid-beta dimerization process and its driving forces in water

등록일
2011년 8월 1일 14시 36분 50초
접수번호
1129
발표코드
Ⅱ-PHYS.P-162 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
목 <발표Ⅱ>
발표형식
포스터
발표분야
물리화학
저자 및
공동저자
정성호, 함시현
숙명여자대학교 화학과, Korea
We provide an atomic-level description of the dimer formation of amyloid-beta (Ab) proteins in water. It is motivated by the recent clinical study implicating that Ab dimer is the smallest oligomeric species that potently impairs synapse structure and function in Alzheimer’s disease brain. We carried out unguided, fully atomistic, explicit-water molecular dynamics simulation on the dimer formation of the full-length, 42-residue form of Ab proteins (Ab42) followed by the solvation free energy calculation based on the integral-equation theory of liquids. This combined computational method provides a continuous, atomic-level view of the whole dimerization pathway starting from two isolated Ab42 monomers to the formation of Ab42 dimer, and the role of water along this pathway. The simulated dimer structure is validated by the experimentally measured collision cross-section with the ion-mobility mass spectrometry. We demonstrate that Ab42 dimerization occurs via a two-step, nucleation-accommodation mechanism, where each step is driven by the force of distinct character in origin: the water-induced force and the protein internal force.

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