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      An ab-initio Computational Method to Determine Dielectric Properties of Biological Materials

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          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.

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          VEGA--an open platform to develop chemo-bio-informatics applications, using plug-in architecture and script programming.

          In this paper we present the expandability and flexibility features of the VEGA program (downloadable free of charge at http://www.ddl.unimi.it), for the development of custom applications, using it as a multipurpose graphical environment. VEGA can be customized using both plug-in architecture and script programming. The first is useful to add new features and functions, using homemade routines, written with the VEGA Plug-in Development Kit (SDK). With the second approach it is possible to design scripts in VEGA, using the REBOL language, in order to (1) add new functions or customize existing ones; (2) automate common procedures; and (3) allow network communications, by creating a bridge between VEGA and other applications (or other PCs) through the TCP/IP protocol.
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            Protein-water interactions determined by dielectric methods.

            R Pethig (1991)
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              Author and article information

              Journal
              Sci Rep
              Sci Rep
              Scientific Reports
              Nature Publishing Group
              2045-2322
              08 May 2013
              2013
              : 3
              : 1796
              Affiliations
              [1 ]National ICT Australia (NICTA) and Centre for Neural Engineering (CfNE) , Parkville, VIC 3010, Australia
              [2 ]Department of Electrical and Electronic Engineering, The University of Melbourne , Parkville, VIC 3010, Australia
              Author notes
              Article
              srep01796
              10.1038/srep01796
              3667492
              23652459
              c835a6bd-8cec-4f52-b66f-0c6d6baf907a
              Copyright © 2013, Macmillan Publishers Limited. All rights reserved

              This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivs 3.0 Unported License. To view a copy of this license, visit http://creativecommons.org/licenses/by-nc-nd/3.0/

              History
              : 21 November 2012
              : 19 April 2013
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