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학술발표회초록보기

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제114회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Protein structure refinement of CASP target through structure selection

등록일
2014년 8월 28일 15시 53분 35초
접수번호
1157
발표코드
PHYS.P-440 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
10월 15일 (수요일) 16:00~19:00
발표형식
포스터
발표분야
물리화학
저자 및
공동저자
유효정, 이진혁1,*
과학기술연합대학원대학교(UST) 생명정보학과, Korea
1한국생명공학연구원 생명정보센터, Korea
The protein structure is closely related its functions. For detailed structural studies, the high resolution structure is required. In general, molecular dynamics (MD) simulation is useful for the refinement of low-quality protein structure in many studies. In this study, we performed CASP10 targets refinement using the MD simulation on time scales of 10ns with implicit solvent model (EEF1). The knowledge-based potential (STAP) and distance restraints were also used refinement simulation. All of the simulation were executed using CHARMM. After simulation, best structure which has best performance is selected by using several criteria. The selection of best refined structures without knowledge of the native structure is still remained challenge. We selects the best structure with “protein-like scores”. There are two kind of important factors, the one is factor associated with protein packing quality (nDOPE, dDFIRE and WHAT CHECK packing score) and the other is clash score. The TM-score of best value was increased by 1.5%, from 0.785 to 0.800. Using the clash score, the TM-score of best performance structure was increased by 0.5%.

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