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제109회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Molecular dynamics simulation study of ion and glucose transport through cyclic peptide nanotubes in lipid bilayers

등록일
2012년 2월 16일 15시 05분 13초
접수번호
0990
발표코드
PHYS.P-451 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
4월 25일 (수요일) 18:00~21:00
발표형식
포스터
발표분야
물리화학
저자 및
공동저자
서용일, 송연호, 황현석
강원대학교 화학과, Korea
Cyclic peptide nanotubes (CPN), a class of synthetic ion channels, have an empty interior space that allows ions and small molecules to permeate. In this study the structure of two types of CPN, 8 × cyclo [-(Trp-D-Leu)4-Gln-D-Leu-] and 8 × cyclo [-Trp-D-Leu-]4 embedded in DMPC lipid bilayers is examined using molecular dynamics (MD) simulations. The transport mechanism of a single β-D-glucose and Na4 through the CPN’s is also investigated with potential of mean force (PMF) calculations that are obtained by combining MD simulations and the umbrella sampling (US) method. The 20 ns MD simulation study reveals that the structure of CPN’s in lipid bilayers is not static but very dynamics, sometimes displaying the dislocation of the end cyclic peptide rings from the remaining rings. The PMF calculations for a single β-D-glucose and Na+ show the free energy well in the middle of the CPN, indicating that the CPN has selectivity to cations and hydrophilic small biomolecules such as glucose.

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