The cellobiose structures with global minimum potential energy in vacuum and water

LMOD optimization method

Sangmin Lee, Ji Hyun Yang, Byung Jin Mhin, Ik Sung Ahn

Research output: Contribution to journalArticle

1 Citation (Scopus)

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 languageEnglish
Pages (from-to)485-491
Number of pages7
JournalBulletin of the Korean Chemical Society
Volume36
Issue number2
DOIs
Publication statusPublished - 2015 Feb 20

Fingerprint

Cellobiose
Potential energy
Vacuum
Solvation
Water
Cellulose
Conformations
Electrostatics
Coulomb interactions
Hydrogen bonds

All Science Journal Classification (ASJC) codes

  • Chemistry(all)

Cite this

@article{ab303f2b95ff4736be3ecf38d7c2ad05,
title = "The cellobiose structures with global minimum potential energy in vacuum and water: LMOD optimization method",
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 Tr{\"u}hlar 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.",
author = "Sangmin Lee and Yang, {Ji Hyun} and Mhin, {Byung Jin} and Ahn, {Ik Sung}",
year = "2015",
month = "2",
day = "20",
doi = "10.1002/bkcs.10081",
language = "English",
volume = "36",
pages = "485--491",
journal = "Bulletin of the Korean Chemical Society",
issn = "0253-2964",
publisher = "Korean Chemical Society",
number = "2",

}

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 journalArticle

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.

UR - http://www.scopus.com/inward/record.url?scp=84928618771&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84928618771&partnerID=8YFLogxK

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 -