Special Issue "Computer Simulation on Membrane Receptors and Lipid Bilayers"
Deadline for manuscript submissions: closed (28 February 2021).
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 and Collections in MDPI journals
Special Issue in Symmetry: Symmetry in Molecular Dynamics
Special Issue in Pharmaceuticals: Molecular Dynamics in Drug Design
Special Issue in International Journal of Molecular Sciences: Computer Simulation on Membrane Receptors
Computational techniques have developed successful in silico approaches to reproduce with high accuracy the dynamical and physical-chemical properties of supramolecular systems involving lipid bilayers. In this Special Issue, as a continuum of our previous one (https://www.mdpi.com/journal/ijms/special_issues/Membrane_Receptors), we can focus on a larger group of molecular systems:
- Membrane receptors, which mediate signal transduction for cellular responses to extracellular stimuli in their native cellular membranes.
- Supramolecular interacting systems composed by small peptides, endogenous ligands and/or drugs and the lipid bilayers of the cellular membrane.
- Nanovectors such as liposomes or other lipid-based vectors as Drug or Gene Delivery agents.
Here we want to cover all types of in silico simulation aimed at elucidating the structure and the function of these supramolecular systems. In addition, studies related to a rational drug design approach with a membrane receptor as target are welcome.
Potential topics include, without being limited to, the following:
- Molecular dynamics simulation of ion channels or GPCRs receptors
- Computer aided drug design targeted to membrane receptors
- Ligand–receptor dynamics
- Function and structure of membrane receptors
- Coarse grained molecular dynamics of receptor association and oligomerization
- Lipid bilayers molecular dynamics simulations
- Design in silico of novel liposomal vectors for Drug Design
- RNA or DNA interactions with cellular membranes or lipid-based nanovectors
Prof. Dr. Roberta Galeazzi
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 papers will be 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. International Journal of Molecular Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.
Please visit the Instructions for Authors page before submitting a manuscript. There is an Article Processing Charge (APC) for publication in this open access journal. For details about the APC please see here. 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.
- Membrane receptors
- Molecular dynamics
- Molecular docking
- Protein–protein association
- Rational drug design