| 학회 |
한국고분자학회 |
| 학술대회 |
2003년 가을 (10/10 ~ 10/11, 부경대학교) |
| 권호 |
28권 2호, p.377 |
| 발표분야 |
의료용 고분자 부문위원회 |
| 제목 |
Study on pH-induced helix-coil transition of an ampipathic peptide GALA using the finite difference Poisson-Boltzmann method and molecular dymaics simulation |
| 초록 |
We have investigated the helix-coil transition of a 30-residue amphipathic peptide that interacts with uncharged bilayers in a pH-dependent fashion. The finite difference Poisson-Boltzmann method was used to obtain the pKa values of each amino acid residue in the protein. Furthermore, the free energy of unfolding and the average charge of all ionizable groups were obtained as a function of pH. The obtained charge distributions are then used for the subsequent molecular dynamics as inputs. Our simulation results clearly show that the helix state is stable at pH = 5, while the coil state is favored at pH = 7, which agrees well with the experimental results. It is revealed from the analysis of simulation results that the destabilization of helix at pH = 7 results from the repulsive electrostatic interaction between glutamates which is lowered by 100 kcal/mol at pH = 5. |
| 저자 |
최호섭, 허준, 조원호
|
| 소속 |
서울대 |
| 키워드 |
GALA; Poisson-Boltzmann; molecular dynamics
|
| E-Mail |
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