| 학회 |
한국공업화학회 |
| 학술대회 |
2017년 가을 (11/08 ~ 11/10, 부산 벡스코(BEXCO)) |
| 권호 |
21권 2호 |
| 발표분야 |
생물공학_포스터 |
| 제목 |
Molecular Dynamics Simulation Study of Potential Energy for Cellobiose and 1,1-dimethoxyethane |
| 초록 |
Understanding cellobiose of cellulose’s unit is the basic step toward cellulose. Cellobiose compose two glucose molecules linked by β-1,4,-glycosidic bond and two dihedral angles φ(O5’-C1’-O4-C4) and ψ(C1’-O4-C4-C5) defined from the center of the glycosidic bond determine the relative conformation. The potential energy of cellobiose at 300K in vacuum and implicit water have been found at various φ and ψ using the Umbrella Sampling Method (UMS) in the AMBER16 and the Weighted Histogram Analysis Method (WHAM) in WHAM-2D. The AMBER16 supports the Nudged Elastic Band Approach (NEB) to find the lowest energy pathway. This comparison deduces the solvation effect and reaction pathways. |
| 저자 |
허유진1, 민병진2, 안익성1
|
| 소속 |
1연세대, 2배재대 |
| 키워드 |
Cellobiose; Potential Energy; Molecular Dynamics; Reaction Pathways
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| E-Mail |
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