| 학회 |
한국공업화학회 |
| 학술대회 |
2018년 봄 (05/02 ~ 05/04, 대구 엑스코(EXCO)) |
| 권호 |
22권 1호 |
| 발표분야 |
생물공학_포스터 |
| 제목 |
2D Umbrella Sampling and WHAM in PMF Calculation of Cellobiose Glycosidic bond |
| 초록 |
The cellulose is the most abundant biomass in the world but it’s crystal structure is complex and difficult to treat on mild condition. Understanding of cellobiose, a unit of cellulose, is the first step to know cellulose structure. It has been approached by calculating potentials of means force (PMF). This approached method can be useful how the free energy profile change along a specific dihedral angles. The potential energy of cellobiose have been found at 300K according to different dielectric constants using the Umbrella Sampling Method in the AMBER16 and the Weighted Histogram Analysis Method in WHAM-2D. The potential energy of cellobiose about different dielectric constants deduces the potential energy change and the minimum paths according to the influence of solvent on the particular dihedral angles. |
| 저자 |
허유진1, 민병진2, 안익성1
|
| 소속 |
1연세대, 2배재대 |
| 키워드 |
cellobiose; umbrella sampling; WHAM; PMF calculation
|
| E-Mail |
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