Computational Research on Crystals
A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Biomolecular Crystals".
Deadline for manuscript submissions: closed (20 March 2025) | Viewed by 1024
Special Issue Editor
Interests: polymorphism; DFT calculations on molecular solids; NMR parameter calculations; molecular dynamics simulations; phase transitions
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Given the huge development of computational power and the increasing accessibility of high-performance computing systems, it is naïve to believe that any of the life science areas may progress, or even survive, without the application of computational modeling. In addition, the number of computational methods and approaches that can be used to study crystalline materials is increasing constantly.
We are pleased to invite you to submit your ground-breaking research to this Special Issue of Crystals, “Computational Research on Crystals”. This Special Issue aims to gather the results of applications of molecular modeling methods in the study of crystalline materials or those that are based on the molecular structures derived from corresponding crystal structures. Articles dealing with predicting the physicochemical and structural properties of materials and molecules, explaining the experimentally obtained results, or predicting the conditions required to obtain the new forms of already known materials, in order to minimize the number of experiments or optimize the experimental conditions, are especially welcome. Furthermore, as calculated properties, such as NMR shielding constants or Raman/IR frequencies, may greatly facilitate the creation of future solid-state analysis articles, presenting such results is of particular interest for this Special Issue.
In this Special Issue, original research articles and reviews are very welcome.
We look forward to receiving insightful contributions.
Dr. Łukasz Szeleszczuk
Collection 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. Crystals 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 2100 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.
Keywords
- API
- co-crystal
- polymorphism
- drug
- medicine
- DFT
- molecular dynamics simulations
- calculations
- quantum chemistry
- molecular docking
- MM/GBSA
- QM/MM
- computations
- molecular mechanics
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