title: An ab-initio computational method to determine dielectric properties of biological materials.
abstract: Frequency dependent dielectric properties are important for understanding the structure and dynamics of biological materials. These properties can be used to study underlying biological processes such as changes in the concentration of biological materials, and the formation of chemical species. Computer simulations can be used to determine dielectric properties and atomic details inaccessible via experimental methods. In this paper, a unified theory utilizing molecular dynamics and density functional theory is presented that is able to determine the frequency dependent dielectric properties of biological materials in an aqueous solution from their molecular structure alone. The proposed method, which uses reaction field approximations, does not require a prior knowledge of the static dielectric constant of the material. The dielectric properties obtained from our method agree well with experimental values presented in the literature.
authors: National ICT Australia (NICTA) and Centre for Neural Engineering (CfNE), Parkville, VIC 3010, Australia. c.abeyrathne@pgrad.unimelb.edu.au
authors: Chathurika D
authors: CD
authors: Abeyrathne
authors: Malka N
authors: MN
authors: Halgamuge
authors: Peter M
authors: PM
authors: Farrell
authors: Efstratios
authors: E
authors: Skafidas
mesh_terms: D003198:Computer Simulation; D008956:Models, Chemical; D056004:Molecular Dynamics Simulation; D015394:Molecular Structure; D014867:Water / Q000737:chemistry
chemical_list: D014867:Water
references: Proteins. 2004 May 1;55(2):383-94
references: 15048829
references: J Chem Theory Comput. 2008 Mar;4(3):426-34
references: 26620783
references: J Mol Graph. 1996 Feb;14(1):33-8, 27-8
references: 8744570
references: Annu Rev Phys Chem. 1992;43:177-205
references: 1463572
references: J Comput Chem. 2005 Dec;26(16):1781-802
references: 16222654
references: J Comput Aided Mol Des. 2004 Mar;18(3):167-73
references: 15368917
references: J Chem Theory Comput. 2011 May 10;7(5):1469-75
references: 26610137