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Special Issue "Molecular Simulation Approaches to Membrane Protein Structure, Function and Bioactive Molecule Interactions"

A special issue of Molecules (ISSN 1420-3049).

Deadline for manuscript submissions: 28 February 2021.

Special Issue Editor

Dr. Andrew Hung
Guest Editor
School of Science, RMIT University, GPO Box 2476, Melbourne, Australia
Interests: molecular dynamics simulation; molecular modelling; membrane proteins; peptide toxins; nutraceuticals

Special Issue Information

Dear Colleagues,

Membrane proteins are the sentinels of biological cells. They play vital roles in intercellular communication, regulation and structural cohesion, constituting over 20% of the human proteome. Moreover, they comprise over 50% of all presently known drug targets and include enzymes, channels and G protein-coupled receptors (GPCRs). A detailed understanding of their structures, dynamics and interactions with bioactive molecules, including small molecules and peptides, is crucial to efforts to design novel efficacious therapies for a wide range of disorders. The field of membrane protein science has been marked by a series of ground-breaking milestones, including the first crystal structure of an ion channel solved by Roderick Mackinnon in 1998. The unceasing march of progress in this field has since produced experimental prototypical member structures of a wide range of membrane protein classes, including ligand- and voltage-gated ion channels, gap junction channels and transporters.

Molecular dynamics (MD) simulation involves the prediction of atomic motions and has been successfully applied to study the structure and function of proteins in water and lipid environments under simulated physiological conditions. Advancements in high-performance computing technology, simulation algorithms and molecular mechanics potential energy functions (force fields) have made it possible to simulate the behaviour of membrane proteins at nano- to milli-second timescale, and this capacity to sample phenomena at rapid timescales, in atomic-level detail, renders molecular simulations a vital complement to experimental approaches. With the rapid pace of growth in experimental structures, coupled with equally rapid advances in HPC technology and enhanced conformational sampling simulation techniques, the field of computational structural biology is now well-placed to exploit the growing wealth of structural information and make crucial contributions to the discovery of novel molecular probes as well as leads for therapeutic molecules targeting membrane proteins.

In this Special Issue, we encourage authors to submit manuscripts in the form of an original research paper, review, or communication that describes the development of novel computational strategies in molecular simulations, or employment of established computational simulation protocols, to elucidate the structure and motions of membrane proteins, as well as their interactions with biologically-active molecules.

Dr. Andrew Hung
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at 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. Molecules is an international peer-reviewed open access semimonthly 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 2000 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.


  • Molecular dynamics simulations
  • Membrane proteins
  • Biologically active molecules
  • Peptides
  • Lipid membranes
  • Molecular mechanics

Published Papers

This special issue is now open for submission.
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