| 학회 |
한국공업화학회 |
| 학술대회 |
2016년 봄 (05/02 ~ 05/04, 여수 엑스포 컨벤션) |
| 권호 |
20권 1호 |
| 발표분야 |
환경에너지_포스터 |
| 제목 |
Calculation of the Conformation of Model Cyclic Peptides and Their Binding Energy with Cations |
| 초록 |
Natural ionophores such as valinomycin, nonactin and synthetic multidentate ligands such as podands, coronands, lariat ethers, cryptands exhibit cation-binding characteristics. Their binding to a cation is attributed to an ion-dipole interaction; the lone pair electrons in carbonyl oxygen atoms are attracted to the cation positive charge. Cyclic peptides are also promising as a cation-binding host because they have carbonyl oxygen atoms in amino acid residues. In this study, several model cyclic peptides were selected as cation-binding agents. The stable conformers of free peptides and cation-complexes were determined by Monte Carlo conformational analysis. Then, the structures of the conformers were optimized by quantum mechanics and their binding energy to de-solvated cations were calculated. By comparison of the binding energy and the structures of the complexes, peptide candidates for selective separation of cations could be suggested. |
| 저자 |
정태성1, 김민식1, 전상구1, 정수현1, 홍순호2, 나정걸1
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| 소속 |
1한국에너지기술(연), 2울산대 |
| 키워드 |
Cyclic peptides; Binding energy; Conformation
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| E-Mail |
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