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제114회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Simulated NMR order parameters in proteins with knowledge-based potentials

등록일
2014년 8월 28일 15시 52분 50초
접수번호
1156
발표코드
PHYS.P-439 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
10월 15일 (수요일) 16:00~19:00
발표형식
포스터
발표분야
물리화학
저자 및
공동저자
임규태, 이진혁1,*
과학기술연합대학원대학교(UST) 생명정보학과, Korea
1한국생명공학연구원 생명정보센터, Korea
It is rather paradoxical that a protein interacts with high selectivity in spite of its floppy side-chains. As a result, protein side-chain dynamics is worth studying to understand protein-protein and protein-chemical interactions along with protein functions. In this study, we proposed a computational method to predict accurate order parameters in a protein: a simulated annealing (SA) protocol using target energy function based on knowledge-based Statistical Torsion Angle Potential (STAP). The side-chain motions of methyl carbons were mainly investigated, and their order parameters (S2) and correlation coefficients were evaluated and compared with experimental values. We predicted χ1 and χ2 order parameters for two target proteins, α3D and protein L. While α3D has many buried side-chains, protein L has many exposed side-chains. Although these proteins have contrary characters, the proposed method produces good correlation coefficients with experimental data: 0.39 (α3D) and 0.7 (protein L). The computational method based on knowledge-based potentials can be used to characterize the χ1 and χ2 conformation of side-chain residues and to understand side-chain motions.

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