| 학회 | 한국고분자학회 |
| 학술대회 | 2004년 가을 (10/08 ~ 10/09, 경북대학교) |
| 권호 | 29권 2호, p.206 |
| 발표분야 | 고분자 구조 및 물성 |
| 제목 | Conformational Change of Spidroin in Solution under External Forces: Molecular Dynamics Simulation Approach |
| 초록 | We performed molecular dynamics (MD) simulations of spider dragline silk (spidroin) under external forces in explicit water in order to investigate conformational change of spidroin during silk spinning process. The α helices and β turns of poly(Ala)n were generated by CHARMM program as a model of spidroin in spinning dope1. The crystal cell was built to simulate a bulk system of repeated polymer chains. The periodic cell contains c.a. 50 w/v% of water molecules which corresponds to the concentration of spidroin in the gland (zone A)2. The initial structure is then equilibrated without any external forces at 298 K and 1 atm. Molecular dynamics simulation is performed under various tensile and shear stresses for 200 ps in the presence of water, and then the additional simulations are performed after removal of water molecules. The structural changes during simulations are examined by calculating the probability distributions of the spidroin conformations. The conformational change will be discussed in conjugation with the fiber spinning mechanism of spider silk. Fig. 1. Structure of Spidroin in Solution References 1. S. Winkler, D. Kaplan, Rev. Mol. Biotech., 74, 85-93 (2000). 2. D. P. Knight, F. Vollrath, Proc. R. Soc. London, Ser B, 266, 519-523 (1999). |
| 저자 | 김혜원, 최호섭, 허준, 조원호 |
| 소속 | 서울대 |
| 키워드 | Spider Silk; Molecular Dynamics Simulation; conformational transition; solution |
