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제112회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Effect of Proton Locations in the Collision-Induced Dissociation of Protonated Pentaglycine with Argon

등록일
2013년 8월 20일 16시 44분 11초
접수번호
0094
발표코드
PHYS.P-266 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
10월 16일 (수요일) 16:00~19:00
발표형식
포스터
발표분야
물리화학
저자 및
공동저자
한진주, Riccardo Spezia1, 송기형2,*
한국교원대학교 화학교육과, Korea
1Universite d'Evry, France
2한국교원대학교 화학과, Korea
※ 국외소속으로 등록된 저자의 승인여부는 최소 3일이내 발표자 email로 알려드립니다.
승인 1건
A QM+MM direct dynamics chemical simulation was used to study gas phase collision-induced dissociation (CID) of protonated amino-pentaglycine with argon. The semiempirical model PM3 was used for intramolecular potential of peptides and analytic functions were used for intermolecular potential between argon and peptides. In order to study the effect of proton locations, collision induced fragmentations were carried out for 5 isomers of protonated amino-pentaglycine with the same skeleton structure but different protonation sites. More than 5,000 trajectories were run for each reaction using VENUS coupled with MOPAC. Simulations were performed with collisional energy of 350 kcal/mol and trajectories were terminated after 40 ps for each of peptides. The results were compared to each other as well as previous studies. Reaction ratio was 22.17% and 21.72% for the N-protonated isomers, and 7.13%, 7.18% and 6.77% for the O-protonated isomers. The most abundant ionic fragment was H4C1N1+.

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