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The Application of Molecular Dynamics Simulation and Cryo-EM on the Architecture and Function of Virulence Pathogens

A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Molecular Biophysics".

Deadline for manuscript submissions: closed (15 May 2024) | Viewed by 282

Special Issue Editor

Special Issue Information

Dear Colleagues,

Clarifying the biomolecular interaction, reaction process, and mechanism of action between virulence pathogens (e.g., plasmodium, HIV, influenza and SARS-CoV-2 viruses) and hosts has been the arresting scientific problem that needs to be solved urgently in the fields of biology and medicine in order to prevent and treat infectious diseases. In particular, the mechanisms of biomolecules exercising regulatory functions in related living systems are crucial for resolving these issues. With the development and fusion of cryo-electron microscopy (Cryo-EM) techniques and molecular dynamics (MD) simulations, the related architectures and functions of virulence pathogens serve as a crucial foundation for comprehending the fundamental laws of evolution and molecular mechanisms, especially the physiological structure and intrinsically dynamic behavior of biomacromolecules.

This Special Issue aims to commemorate the introduction and application of MD simulations and Cryo-EM in the investigation on the dynamic nature of virulence pathogens, and uncovering the relations between architecture and function, including but not limited to the interactions involving with ligand, protein, nucleic acid, and lipids. Aside from pure clinical studies, all aspects are welcome, including the clinical or pure model submissions with biomolecular experiments, as well as current efforts in theoretical developments. 

Dr. Zhiwei Yang
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. 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.


  • dynamic structure and conformation
  • physical properties of biomacromolecules
  • biomolecular interactions
  • molecular recognition
  • regulation mechanism
  • rational design
  • molecular dynamics simulations

Published Papers

There is no accepted submissions to this special issue at this moment.
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