Open Access   Special Issue    Topic

Molecular dynamic simulations are used for drug design

  • Special Issue Description
  • Keywords
  • Manuscript Submission information
  • Published Articles
  •   This special issue belongs to

      Research & Reviews: A Journal of Bioinformatics

      Related section


      Deadline for Manuscript Submission

      March 31st, 2023

      Deadline for Publication

      April 15, 2023

    Special Issue Description

    Dear Collegues,

    Molecular dynamics (MD) is a computational tool for simulating molecular system motions. The method necessitates an interaction potential from which interatomic forces can be calculated, as well as equations of motion that govern the system's dynamics.
    MD simulations take a sample of the configuration space and generate a trajectory that tracks molecular movements over time.
    MD simulations, which were initially developed to study liquid-state properties, are now routinely applied to macromolecular systems of biological and pharmaceutical interest.
    Applications include the refinement of experimentally determined structures, conformational analysis, protein homology modeling, atomic-level elucidation of biochemical, biophysical mechanisms, biomolecular complex docking, and a variety of approaches for calculating free energy changes. The majority of these tasks are important in structure-based drug design.


    *Molecular simulation *Molecular dynamics *Docking *Protein homology *Drug design

    Manuscript Submission information

    Manuscripts should be submitted online by registering and logging in to this link. 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 on email address:[email protected] 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.

    Published articles

    "This special issue is now open for submission."