1995 Fiscal Year Final Research Report Summary
Analysis of Molecular Properties of Cellulose using Molecular Simulation Technique and Animation of Molecular Motions.
| Project/Area Number |
06660418
|
|---|
| Research Category |
Grant-in-Aid for General Scientific Research (C)
|
| Allocation Type | Single-year Grants |
|---|
| Research Field |
生物資源科学
|
|---|
| Research Institution | KYOTO UNIVERSITY |
|---|
Principal Investigator |
TANAKA Fumio KYOTO UNIVERSITY,WOOD RESEARCH INSTITUTE,ASSISTANT PROFESSOR, 木質科学研究所, 講師 (10109069)
|
|---|
| Project Period (FY) |
1994 – 1995
|
| Keywords | Cellulose / Molecular motion / Molecular simulation / Molecular dynamics / Molecular properties |
|---|
| Research Abstract |
A molecular dynamics simulation for an isolated chain of a fragment of beta- (1,4) -D-glucan (DP=16) was executed. The chain was placed in thermal bath at 300ﾟK,and was laid in Allinger's MM2 force field with Jeffrey's parameter set. The simulation time step was 0.5 fs. This simulation was carried out for 2 ns. Conformational changes were recorded throughout the simulation as time-dependent coordinates' sets of all atoms in chain. An animation video for the molecular motion of this chain was created with these coordinates' sets. From this video image, we found that the molecular motion of cellulosics was based on the spiral motion around chain axis, and seemed to be in a cooperative motion as a whole molecule.
Fifteen sets of . time-dependent dihedral angles, PHI and PSI, around glycosidic linkages in beta- (1,4) -D-glucan were also calculated from time-dependent atom coordinates' sets. From these sets of dihedral angles, it was found that the cellobiose type backbone conformation was dominant for isolated chains. The 2 _1 helix type molecular symmetries observed on the chains in cellulose crystallites were not dominant. These results show that the isolated chains have a habit of being forced into helical structure derived from the interactions between adjacent residues. All physical properties of cellulosics molecules are reflected these interactions.
|
