Please use this identifier to cite or link to this item: http://scholarbank.nus.edu.sg/handle/10635/126079
Title: COMPARATIVE DENSITY FUNCTIONAL THEORY, DENSITY FUNCTIONAL TIGHT BINDING AND FORCE FIELD STUDIES OF AMINOACIDS, PEPTIDES AND PEPTIDE-TITANIA INTERFACES: BRINGING AB INITIO ACCURACY TO BIOMOLECULAR SIMULATIONS
Authors: LI WENXUAN
Keywords: DFT, DFTB, FFMD, Biomoleculs, Bioinorganic Interfaces, Simulation
Issue Date: 23-May-2016
Abstract: The performance of the density functional tight binding (DFTB) method is compared with a common force field (FF) for simulation of a large cell penetrating peptide (CPP) Lycosine-I, and with density functional theory (DFT) for simulation of aminoacids and a small CPP TAT. I also present a comparative DFT-DFTB study of bio-inorganic interfaces: arginine, arginine dipeptide, and the arginine-rich TAT cell-penetrating peptide on TiO2. For Lycosine-I, good agreement between DFTB and FF is found. While there is good agreement in the structures and relative energies of aminoacids and of TAT conformers between DFT and DFTB, the agreement does not hold for the interfaces. I relate this difference to the difference in electronic structures and argue that DFTB (with is an approximation to DFT but with which the correct band structure can be effectively obtained) - performs better than the DFT itself with functionals feasible for bio-inorganic interfaces.
URI: http://scholarbank.nus.edu.sg/handle/10635/126079
Appears in Collections:Master's Theses (Open)

Show full item record
Files in This Item:
File Description SizeFormatAccess SettingsVersion 
Li WX.pdf4.28 MBAdobe PDF

OPEN

NoneView/Download

Page view(s)

134
checked on Oct 26, 2018

Download(s)

115
checked on Oct 26, 2018

Google ScholarTM

Check


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.