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Molecular Dynamics Simulations of Chymotrypsin Inhibitor 2 in Organic solvents

등록일
2007년 2월 13일 11시 51분 10초
접수번호
1038
발표코드
26P47포 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
금 <발표Ⅳ>
발표형식
포스터
발표분야
물리화학
저자 및
공동저자
이보아, 함시현
숙명여자대학교 화학과,
The concept that proteins should remain folded and active in organic solvents is counterintuitive. After all, proteins evolved in an aqueous environment and have ubiquitously incorporated water in their folding, three-dimensional structure, function and dynamics. Since proteins are not soluble in most organic solvents, the MD simulations have been used to address the solvent effects on the structure and dynamics of proteins in organic solvents. Several molecular dynamics (MD) simultation studies have been reported on chymotrypsin inhibitor 2 in aqueous media, however only a few studies on MD simulation of CI2 in organic media have been reported. Here, the MD simulations of chymotrypsin inhibitor 2 in CHCl3 and in methanol were performed by sander module of AMBER9 to investigate the effect of water molecules. The results demonstrate the solvent-dependent conformation behavior.

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