Special Issue "Macromolecules: Chemistry, Medicinal and Functional Materials"
QuicklinksA special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Organic Synthesis".
Deadline for manuscript submissions: closed (31 January 2010)
Special Issue Editors
Guest Editor
Prof. Dr. Elena Ivanova
Faculty of Life and Social Sciences, Swinburne University of Technology, Mail 31, P.O. Box 218, Hawthorn 3122, Australia
E-Mail:
Phone: +61 3 9214 5137
Fax: +61 3 9819 0834
Guest Editor
Prof. Dr. Russell Crawford
Dean, Faculty of Life and Social Sciences, Swinburne University of Technology, Mail 31, P.O. Box 218, Hawthorn 3122, Australia
E-Mail:
Phone: +61 3 9214 8573
Fax: +61 3 9214 5908
Published Papers
Special Issue Information
All papers should be submitted to molecules@mdpi.com with copy to the guest editor. To be published continuously until the deadline and papers will be listed together at the special websites.
Submitted papers should not have been previously published nor be currently under consideration for publication elsewhere. All papers are refereed through a peer review process. A guide for authors, sample copies and other relevant information for submitting papers are available on the Instructions for Authors page. Molecules is an international peer-reviewed monthly journal published by MDPI.
Please visit the Instructions for Authors page before submitting a paper. Article Processing Charges (APC) are 800 CHF per paper and additional English correction fees (250 CHF) will be added in certain cases (1050CHF per paper for those papers that require extensive additional formatting and/or English corrections) for paper submitted before 31 December 2009. Starting 1 January 2010, Article Processing Charges are of 1400 CHF per accepted article for Molecules.
Keywords
- polysaccharides
- extracellular polymeric substances
- antibacterial compound
Planned Papers
Manuscript ID: Molecules-macrochem-20090820-Drikakis-uk
Type of the paper: Article
Title: Coarse-Grain Modelling of ssDNA at Nucleotide Level using a Force-Matching Approach
Authors: Dimitris Drikakis and Massimo Lai
Affiliation: Department of Fluid Mechanics and Computational Science, Cranfield University, Cranfield, Bedfordshire, MK43 0AL, United Kingdom; E-mail: d.drikakis@cranfield.ac.uk, m.lai@cranfield.ac.uk
Abstract: We present a coarse-grained (CG) model of single-stranded DNA. The model has been developed using an implementation of the force-matching coarse-graining (FMCG) method first introduced by (Izvekov and Voth 2005). The atomistic model is mapped onto a reduced set of coarse-grained interaction sites (chosen as the centers of mass of opportune chemical groups). The CG potential parameters are derived by least-squares minimisation of the discrepancy between the interatomic forces produced by an all-atom simulation and those predicted by the chosen CG potential. The choice of the mapping and the adequacy of the structural sampling are also discussed.
Keywords: resources; renewable; life cycle assessment; resource efficiency; resource management
Last update: 25 January 2011