Symmetry in Molecular Dynamics
A special issue of Symmetry (ISSN 2073-8994).
Deadline for manuscript submissions: closed (30 April 2018)
Special Issue Editor
Interests: computer aided drug design; molecular dynamics simulation of membrane receptors and lipid bilayers; rational drug design; bacterial efflux pumps' inhibitors; computational design of novel nanovectors for drug delivery
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Collegues,
Molecular dynamics simulations have been extensively tested to reproduce the dynamical evolution of intrinsically disordered systems. At present, the correct model of highly symmetric molecular aggregates is a challenge. In particular, the influence of symmetry in protein dynamics is known, especially in circularly symmetric homo-oligomeric proteins. Indeed, many supramolecular structures are symmetric in their nature. Among them, homo-oligomeric ion channels are highly symmetric, which dramatically decreases conformational space and facilitates the building of homology models. However, in standard molecular dynamics (MD) simulations, channels deviate from ideal symmetry, thus complicating the refinement of the built models. Symmetry-constrained MD simulations can deeply improve their accuracy.
This special issue concerns the state-of-the-art molecular dynamics simulation of highly symmetric molecular systems ranging from nanostructures, nanoclusters, to naturally-occurring symmetric macromolecules (e.g., membrane receptors or other quaternary protein aggregates). Papers concerning improving symmetry in classical molecular dynamics methods are also welcome.
Prof. Dr. Roberta Galeazzi
Guest Editor
Manuscript Submission Information
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. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short 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 thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Symmetry is an international peer-reviewed open access monthly journal published by MDPI.
Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2400 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.
Keywords
- symmetry-restrained molecular dynamics
- homo-oligomeric ion channels
- protein dynamics
- nanoclusters
- ordered nanostructures
