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  • 02월 20일 17시 이후 : 초록수정 불가능, 일정확인 및 검색만 가능

제113회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Energetics and dynamics of β-D-glucose transport through a cyclic peptide nanotube: A molecular dynamics study

등록일
2014년 2월 20일 16시 20분 30초
접수번호
1397
발표코드
PHYS.P-440 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
4월 16일 (수요일) 16:00~19:00
발표형식
포스터
발표분야
물리화학
저자 및
공동저자
서용일, 황현석*
강원대학교 화학과, Korea
Cyclic peptide nanotubes (CPNs) which assume tubular hollow structures like natural ion channels can transport alkali metal ions through themselves. CPNs also transport small bio molecules such as β-D-glucose. It is of great importance to understand energetics and dynamics of the transport of small bio molecules through CPNs in terms of drug delivery. In this study, we perform molecular dynamics (MD) simulations of the transport of β-D-glucose through a CPN composed of 8 × [-(D-Leu-L-Trp-)4-D-Leu-L-Gln-] embedded in 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC) lipid bilayers. For the study of energetics of the β-D-glucose transport, potential of mean force (PMF) profiles are calculated using the umbrella sampling (US) as well as the thermodynamic integration (TI) method. Dynamical behaviors of the β-D-glucose transport are elucidated by calculating the position-dependent diffusion coefficients of β-D-glucose inside the CPN.

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