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제109회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Interpolated Mechanics / Molecular Mechanics (IM/MM) Simulation of Proteins

등록일
2012년 2월 13일 15시 30분 36초
접수번호
0173
발표코드
PHYS.P-290 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
4월 25일 (수요일) 18:00~21:00
발표형식
포스터
발표분야
물리화학
저자 및
공동저자
박재우, 이영민
포항공과대학교 화학과, Korea
Fluorescent proteins (FPs) have become widely applied key tools for biological research over the last few decades. Accordingly, their photodynamics has been one of the major targets of interest of many FP researchers. Studying FPs with theoretical chemistry means was difficult, however, due to the complication associated with the constructions of excited state potential energy surfaces (PESs). Here, we extend the interpolated PES technique for condensed phase dynamics [J. Chem. Phys. 2011, 135, 014107] toward the molecular dynamics (MD) simulations of excited state dynamics of the blue fluorescent protein (BFP) and its variants. This strategy, which uses the interpolated PES for an “important” area and the conventional force field for the remaining part, will be called interpolated mechanics - molecular mechanics (IM/MM). Using this approach, we have conducted MD simulations of excited state BFP and its mutants over 10.0 μs of aggregate simulation time.

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