Special Issue "Molecular Dynamics Simulations and Related Methods in Drug Discovery and Development"

A special issue of Biomolecules (ISSN 2218-273X). This special issue belongs to the section "Bioinformatics and Systems Biology".

Deadline for manuscript submissions: 20 June 2021.

Special Issue Editor

Prof. Dr. Mire Zloh
Guest Editor
UCL School of Pharmacy, UCL, London, UK
Faculty of Pharmacy, University Business Academy, Novi Sad, Serbia
Interests: computer-aided molecular design; molecular dynamics; docking; in silico screening; structural chemistry; NMR spectroscopy; antimicrobial resistance; multidrug resistance; efflux pump inhibition; antimicrobial peptides; dendrimer design

Special Issue Information

Dear Colleagues,

Molecules that have the potential to be delivered to a biopolymer responsible for pathological states associated with a disease can be developed as therapeutic agents. Such molecules have to overcome relevant biological barriers and establish intermolecular interactions with the active sites of the biopolymer. The process of drug discovery and development entails the identification of potential therapeutic agents and the design of optimal formulations for targeted or prolonged drug release in vivo. This requires a balanced dynamic interplay of intermolecular interactions of the therapeutic agent with different molecular systems in various environments. Computational methods, including molecular dynamics simulation and associated techniques, complement experimental methods in the evaluation of relevant processes at different stages of drug development or in the elucidation of their mechanisms.

This Special Issues is open to research articles and reviews focused on the application of molecular dynamics and related methods in drug discovery and medicine development.

Prof. Dr. Mire Zloh
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 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. Biomolecules 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 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.


  • Computer aided molecular design
  • Protein-ligand interaction
  • Overcoming biological barriers
  • Mechanism of action
  • Targeted and prolonged drug release

Published Papers

This special issue is now open for submission.
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