東華大學圖書館 |

Language: English

Help

回圖書館首頁

手機版館藏查詢

Back

Switch To: Labeled | MARC Mode | ISBD

Molecular dynamics simulation of bio...

Noon, William H.

Linked to FindBook

Google Book

Amazon

博客來

Molecular dynamics simulation of bio-fullerene interfaces.

Record Type:	Electronic resources : Monograph/item
Title/Author:	Molecular dynamics simulation of bio-fullerene interfaces./
Author:	Noon, William H.
Description:	172 p.
Notes:	Source: Dissertation Abstracts International, Volume: 65-02, Section: B, page: 0701.
Contained By:	Dissertation Abstracts International65-02B.
Subject:	Chemistry, General. -
Online resource:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3122517
ISBN:	0496698679

Molecular dynamics simulation of bio-fullerene interfaces.
Noon, William H.

Molecular dynamics simulation of bio-fullerene interfaces. - 172 p.

Source: Dissertation Abstracts International, Volume: 65-02, Section: B, page: 0701.

Thesis (Ph.D.)--Rice University, 2004.

Molecular Dynamics (MD) simulations were employed to study the interaction of fullerene molecules in biological environments. Initial work considers the interaction of peptides with fullerene, where a fullerene specific antibody and a single-walled carbon nanotube (SWNT) wrapped by a peptide was simulated. Results reveal the interface between peptides and fullerene to be dominated by hydrophobic interactions. Also, pi-stacking interactions were a predominant recognition mode. Electrostatic forces primarily defined the shape of the complex around the fullerene.

ISBN: 0496698679Subjects--Topical Terms:

1021807
Chemistry, General.

Molecular dynamics simulation of bio-fullerene interfaces.
LDR:03394nmm 2200325 4500 001 1841077
005 20050823122908.5
008 130614s2004 eng d
020 $a 0496698679
035 $a (UnM)AAI3122517
035 $a AAI3122517
040 $a UnM $c UnM
100 1 $a Noon, William H. $3 1929388
245 1 0 $a Molecular dynamics simulation of bio-fullerene interfaces.
300 $a 172 p.
500 $a Source: Dissertation Abstracts International, Volume: 65-02, Section: B, page: 0701.
500 $a Chair: Jianpeng Ma.
502 $a Thesis (Ph.D.)--Rice University, 2004.
520 $a Molecular Dynamics (MD) simulations were employed to study the interaction of fullerene molecules in biological environments. Initial work considers the interaction of peptides with fullerene, where a fullerene specific antibody and a single-walled carbon nanotube (SWNT) wrapped by a peptide was simulated. Results reveal the interface between peptides and fullerene to be dominated by hydrophobic interactions. Also, pi-stacking interactions were a predominant recognition mode. Electrostatic forces primarily defined the shape of the complex around the fullerene.
520 $a Another study involved the interaction of water with SWNT. Unexpectedly, water was observed to partition within the center of nanotubes. Furthermore, the water organizes into a hydrogen-bonded network that is dependent upon nanotube diameter. The phenomenon parallels the function of transmembrane proteins, and consequently, free energy calculations were completed to consider if nanotubes exhibited selective ion partitioning. Indeed, ions specifically favored certain nanotube indices and selectivity was dependent upon nanotube diameter and ion solvation structure.
520 $a Much of this thesis analyzes the structure of sodium dodecyl sulfate (SDS) around SWNT. Initial results suggested that nanotubes were encased in a thick micelle that prohibited water from contacting the tube. However, later experimental data suggested a much more dynamic system and therefore new simulation techniques were developed to achieve an improved model. The new methodology was first developed by simulating the aggregation of a random mixture of SDS into micelles of experimentally expected sizes and structures. After successful testing, a random mixture was allowed to aggregate onto a nanotube. The results reveal a random monolayer exists around the tube, but the head groups and water molecules are much closer the tube, which accounts for the more dynamic fluorescence properties observed. Simple geometric modeling and recent fluorescence measurements are also considered to further support the improved model.
520 $a Finally, the aggregation of polyethylene oxide (PEO) derived polymers around SWNT was completed. Results reveal a much weaker hydrophobic interaction with the tube and consequently much less of the tube is covered by polymer. The findings correlate well with fluorescence and protein adsorption experiments. The structure of the wrapping polymer is also considered, along with the effect of molecular weight.
590 $a School code: 0187.
650 4 $a Chemistry, General. $3 1021807
650 4 $a Engineering, Biomedical. $3 1017684
650 4 $a Engineering, Materials Science. $3 1017759
690 $a 0485
690 $a 0541
690 $a 0794
710 2 0 $a Rice University. $3 960124
773 0 $t Dissertation Abstracts International $g 65-02B.
790 1 0 $a Ma, Jianpeng, $e advisor
790 $a 0187
791 $a Ph.D.
792 $a 2004
856 4 0 $u http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3122517