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학술발표회초록보기

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제112회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Structural versus Energetic Approaches for Protein Conformational Entropy

등록일
2013년 8월 27일 10시 56분 14초
접수번호
0280
발표코드
PHYS.P-285 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
10월 16일 (수요일) 16:00~19:00
발표형식
포스터
발표분야
물리화학
저자 및
공동저자
정성호, 함시현*
숙명여자대학교 화학과, Korea
Conformational entropy is among the key factors that regulate protein folding, protein-protein interaction, and protein-ligand binding. Yet, its accurate estimation for complex bio-molecules remains a challenge in physical chemistry. The most popular quasiharmonic method is based on the conventional “horizontal” view of the free energy landscape, and formulates conformational entropy as accessible range of conformational space. Recently, an energetic approach has been proposed that instead focuses on the abscissa of the landscape, i.e., accessible range of the solvent-averaged effective energy. Here we demonstrate through applications to conformational ensemble of a folded protein that the conventional structural approach yields unreliable estimate of the conformational entropy due to inherent anharmonicities associated with the presence of multiple local energy wells, whereas the energetic approach retains efficacy since those energy wells probe similar values of the effective energy. The more robust energetic approach will be valuable for stability prediction and design of pharmaceuticals.

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