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제117회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Spectral densities from realistic interpolated potentials of bacteriochlorophyll a in the Fenna-Matthews-Olson complex

등록일
2016년 2월 15일 11시 12분 29초
접수번호
0615
발표코드
PHYS.O-1 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
목 09시 : 00분
발표형식
구두발표
발표분야
물리화학 - 일반 구두발표 (General Oral Presentation)
저자 및
공동저자
김창우, 이영민*
포항공과대학교(POSTECH) 화학과, Korea
Light-induced energy transfer is one of the most highly studied photochemical processes. For simulating energy transfer processes in atomistic details, one of the crucial elements that we need is accurate potential energy surfaces (PESs) of the relevant chromophores. In this study, we constructed realistic ground and excited state PESs for all seven bacteriochlorophyll a chromophores in the Fenna-Matthews-Olson (FMO) complex, a prototype protein complex for studying photosynthetic energy transfer processes. Based on the interpolated mechanics / molecular mechanics (IM/MM) technique, these PESs can closely reach the accuracy of quantum chemical calculations with the speed comparable to conventional molecular mechanics force fields. By using our newly constructed PESs, we performed a series of molecular dynamics simulations to calculate chromophore reorganization energies and spectral densities. The calculated spectral densities quantitatively reproduced the experimentally reported results. This shows our IM/MM PESs are accurate enough for future studies involving energy transfer simulations with detailed electronic-vibrational interactions.

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