Abstract
To understand the structure of cellulose, we searched for the global minimum potential energy of cellobiose, a basic structural unit of cellulose, in vacuum and water. We used the Low-MODe (LMOD) optimization method in the Ambertools1.5 package with aGLYCAM-06 force field. The generalized Born model proposed by Hawkins, Cramer, and Trühlar was used as a solvation model. The global minima in vacuum and water had different conformations. These differences were explained by solvation effects, especially the change in electrostatic interaction upon solvation. The global minimum in vacuum was determined by the strength of hydrogen bonding, which was reduced in water. The conformation, which was subject to electrostatic repulsion in vacuum, became the global minimum in water because the electrostatic repulsion decreased as a result of the attractive interaction with water.
| Original language | English |
|---|---|
| Pages (from-to) | 485-491 |
| Number of pages | 7 |
| Journal | Bulletin of the Korean Chemical Society |
| Volume | 36 |
| Issue number | 2 |
| DOIs | |
| Publication status | Published - 2015 Feb 20 |
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All Science Journal Classification (ASJC) codes
- Chemistry(all)
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The cellobiose structures with global minimum potential energy in vacuum and water : LMOD optimization method. / Lee, Sangmin; Yang, Ji Hyun; Mhin, Byung Jin; Ahn, Ik Sung.
In: Bulletin of the Korean Chemical Society, Vol. 36, No. 2, 20.02.2015, p. 485-491.Research output: Contribution to journal › Article
TY - JOUR
T1 - The cellobiose structures with global minimum potential energy in vacuum and water
T2 - LMOD optimization method
AU - Lee, Sangmin
AU - Yang, Ji Hyun
AU - Mhin, Byung Jin
AU - Ahn, Ik Sung
PY - 2015/2/20
Y1 - 2015/2/20
N2 - To understand the structure of cellulose, we searched for the global minimum potential energy of cellobiose, a basic structural unit of cellulose, in vacuum and water. We used the Low-MODe (LMOD) optimization method in the Ambertools1.5 package with aGLYCAM-06 force field. The generalized Born model proposed by Hawkins, Cramer, and Trühlar was used as a solvation model. The global minima in vacuum and water had different conformations. These differences were explained by solvation effects, especially the change in electrostatic interaction upon solvation. The global minimum in vacuum was determined by the strength of hydrogen bonding, which was reduced in water. The conformation, which was subject to electrostatic repulsion in vacuum, became the global minimum in water because the electrostatic repulsion decreased as a result of the attractive interaction with water.
AB - To understand the structure of cellulose, we searched for the global minimum potential energy of cellobiose, a basic structural unit of cellulose, in vacuum and water. We used the Low-MODe (LMOD) optimization method in the Ambertools1.5 package with aGLYCAM-06 force field. The generalized Born model proposed by Hawkins, Cramer, and Trühlar was used as a solvation model. The global minima in vacuum and water had different conformations. These differences were explained by solvation effects, especially the change in electrostatic interaction upon solvation. The global minimum in vacuum was determined by the strength of hydrogen bonding, which was reduced in water. The conformation, which was subject to electrostatic repulsion in vacuum, became the global minimum in water because the electrostatic repulsion decreased as a result of the attractive interaction with water.
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U2 - 10.1002/bkcs.10081
DO - 10.1002/bkcs.10081
M3 - Article
VL - 36
SP - 485
EP - 491
JO - Bulletin of the Korean Chemical Society
JF - Bulletin of the Korean Chemical Society
SN - 0253-2964
IS - 2
ER -