Special Issue "Computational Modelling of Biological Membranes"
A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Physical Chemistry, Theoretical and Computational Chemistry".
Deadline for manuscript submissions: closed (30 August 2013)
Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. Papers will be published continuously (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.
Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are refereed through a peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. International Journal of Molecular Sciences is an international peer-reviewed Open Access monthly journal published by MDPI.
Article: A Molecular Dynamics Study of the Structural and Dynamical Properties of Putative Arsenic Substituted Lipid Bilayers
Int. J. Mol. Sci. 2013, 14(4), 7702-7715; doi:10.3390/ijms14047702
Received: 1 March 2013; in revised form: 23 March 2013 / Accepted: 29 March 2013 / Published: 9 April 2013| Download PDF Full-text (426 KB) | Download XML Full-text | Supplementary Files
Article: Effects of Antimicrobial Peptide Revealed by Simulations: Translocation, Pore Formation, Membrane Corrugation and Euler Buckling
Int. J. Mol. Sci. 2013, 14(4), 7932-7958; doi:10.3390/ijms14047932
Received: 9 January 2013; in revised form: 5 March 2013 / Accepted: 27 March 2013 / Published: 11 April 2013| Download PDF Full-text (3683 KB) | Download XML Full-text
Int. J. Mol. Sci. 2013, 14(6), 11510-11526; doi:10.3390/ijms140611510
Received: 22 March 2013; in revised form: 2 May 2013 / Accepted: 20 May 2013 / Published: 30 May 2013| Download PDF Full-text (6629 KB) | Download XML Full-text | Supplementary Files
Article: Membrane Binding and Insertion of a pHLIP Peptide Studied by All-Atom Molecular Dynamics Simulations
Int. J. Mol. Sci. 2013, 14(7), 14532-14549; doi:10.3390/ijms140714532
Received: 31 May 2013; in revised form: 24 June 2013 / Accepted: 25 June 2013 / Published: 12 July 2013| Download PDF Full-text (1818 KB) | Download XML Full-text | Supplementary Files
Article: Effect of Amphipathic HIV Fusion Inhibitor Peptides on POPC and POPC/Cholesterol Membrane Properties: A Molecular Simulation Study
Int. J. Mol. Sci. 2013, 14(7), 14724-14743; doi:10.3390/ijms140714724
Received: 22 May 2013; in revised form: 22 June 2013 / Accepted: 25 June 2013 / Published: 15 July 2013| Download PDF Full-text (1039 KB) | Download XML Full-text
Article: Interaction between Dipolar Lipid Headgroups and Charged Nanoparticles Mediated by Water Dipoles and Ions
Int. J. Mol. Sci. 2013, 14(8), 15312-15329; doi:10.3390/ijms140815312
Received: 10 April 2013; in revised form: 24 May 2013 / Accepted: 25 June 2013 / Published: 24 July 2013| Download PDF Full-text (612 KB) | Download XML Full-text
Int. J. Mol. Sci. 2013, 14(9), 18758-18789; doi:10.3390/ijms140918758
Received: 18 June 2013; in revised form: 27 August 2013 / Accepted: 28 August 2013 / Published: 12 September 2013| Download PDF Full-text (1095 KB) | Download XML Full-text
Int. J. Mol. Sci. 2013, 14(11), 21561-21597; doi:10.3390/ijms141121561
Received: 6 August 2013; in revised form: 13 October 2013 / Accepted: 21 October 2013 / Published: 31 October 2013| Download PDF Full-text (2017 KB) | Download XML Full-text
The below list represents only planned manuscripts. Some of these manuscripts have not been received by the Editorial Office yet. Papers submitted to MDPI journals are subject to peer-review.
Type of Paper: Review
Title: Molecular Dynamics Simulations of Complex Bacterial Membranes: Successes, Limitations And Outlook
Authors: Thomas J. Piggot and Syma Khalid*
Affiliation: School of Chemistry, University of Southampton, Highfield, Southampton, SO17 1BJ, UK; E-Mail: S.Khalid@soton.ac.uk
Abstract: Biophysical properties of lipid membranes are governed by the composition and distribution of the numerous components that make up the membranes. Furthermore, it is these biophysical properties that give rise to biological functions of different membranes. Therefore, to gain a full understanding of biological membrane function, it is essential to include as much of the membrane complexity as possible in any membrane model. In this review, we focus our attention on atomistic molecular dynamics simulations of three types of complex bacterial membranes: Gram-negative bacterial outer membranes, Gram-negative bacterial inner membranes and Gram-positive bacterial cell membranes. We highlight areas in which these simulations have provided novel insights into the structure and dynamics of bacterial membranes. We discuss potential areas for improvement in some of the current models, and finally we provide an outlook for the future of complex membrane simulations and hopes for further achievements.
Last update: 26 February 2013