Special Issue "Hybrid Quantum–Classical (QM/MM) and Classical (MM) Molecular Dynamics (MD) Approaches in Pharmaceutical Research"

A special issue of Pharmaceuticals (ISSN 1424-8247). This special issue belongs to the section "Medicinal Chemistry".

Deadline for manuscript submissions: closed (15 October 2023) | Viewed by 364

Special Issue Editor

Department of Chemistry, University of Pavia, Pavia, Italy
Interests: protein simulations; molecular dynamics; allostery; enzymatic reactivity; QM/MM methods

Special Issue Information

Dear Colleagues,

With ever-increasing computing power, the continuous improvement of existing approaches, and the development of novel techniques, the field of biosimulations is undergoing constant advances. This is particularly true for a plethora of methodologies that are not always the first choice in highly automated drug discovery pipelines, owing to their perceived computational cost and poor portability. Such methodologies include classical atomistic molecular dynamics simulations (both biased and unbiased) and hybrid quantum–classical (QM/MM) calculations, which are still not as frequently employed as more automated methods and less expensive methods, such as docking and pharmacophore-based virtual screening.

Yet, not only have these tools become more affordable in recent years, but their relevance to drug discovery has also increased, with strategies moving from the inhibition of orthosteric sites in traditional therapeutic targets to drugging distal allosteric sites in novel targets with more subtle repercussions on reactivity. Furthermore, the emergence of increasingly sophisticated machine learning algorithms has paved the way for an even more significant reduction in the computational costs associated with these methods, potentially making them even more attractive.

In light of the increasing relevance of more elaborate biosimulation methods to pharmaceutical research, the aim of this Special Issue is to collect the latest contributions in this rapidly evolving area, with particular emphasis on the benefits that computational methods are able to offer when used in synergy with experimental drug discovery resources.

Dr. Stefano A. Serapian
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. Pharmaceuticals 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 2900 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.


  • computational medicinal chemistry
  • QM/MM methods
  • molecular dynamics simulations
  • allosteric ligands
  • machine learning in drug design
  • multiscale simulation methods

Published Papers

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