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학술발표회초록보기

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  • 09월 01일 18시 이후 : 초록수정 불가능, 일정확인 및 검색만 가능

제118회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Computer Simulations of Intrinsically Disordered Proteins

등록일
2016년 9월 1일 11시 09분 43초
접수번호
2319
발표코드
PHYS.P-435 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
10월 13일 (목요일) 11:00~12:30
발표형식
포스터
발표분야
물리화학
저자 및
공동저자
CHATTERJEE PRATHIT, 함시현*
숙명여자대학교 화학과, Korea
The investigation of intrinsically disordered proteins (IDPs) is a new frontier in structural and molecular biology that requires a new paradigm to bridge the structural disorder and function. Molecular dynamics simulations and statistical thermodynamics potentially offer ideal tools for atomic-level characterizations and thermodynamic descriptions of this fascinating class of proteins that will complement experimental studies. However, achieving an accurate structural characterization of IDPs via simulations is a challenge because of their sensitivity to inaccuracies in the underlying molecular mechanics force fields. It is also daunting to perform a configuration-space integration over heterogeneous structural ensembles sampled by IDPs to extract, in particular, protein configurational entropy. In this review, we summarize recent efforts devoted to the development of force fields and the critical evaluations of their performance when applied to IDPs. We also survey recent advances in computational methods for protein configurational entropy that aim to provide a thermodynamic link between the structural disorder and protein activity.

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