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 945

Special Issue Editor


E-Mail Website
Collection Editor
Department of Organic and Physical Chemistry, Faculty of Pharmacy, Medical University of Warsaw, Banacha 1, 02-097 Warsaw, Poland
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

Benefits of Publishing in a Special Issue

  • Ease of navigation: Grouping papers by topic helps scholars navigate broad scope journals more efficiently.
  • Greater discoverability: Special Issues support the reach and impact of scientific research. Articles in Special Issues are more discoverable and cited more frequently.
  • Expansion of research network: Special Issues facilitate connections among authors, fostering scientific collaborations.
  • External promotion: Articles in Special Issues are often promoted through the journal's social media, increasing their visibility.
  • e-Book format: Special Issues with more than 10 articles can be published as dedicated e-books, ensuring wide and rapid dissemination.

Further information on MDPI's Special Issue policies can be found here.

Published Papers (1 paper)

Order results
Result details
Select all
Export citation of selected articles as:

Research

17 pages, 4792 KiB  
Article
What Is More Important When Calculating the Thermodynamic Properties of Organic Crystals, Density Functional, Supercell, or Energy Second-Order Derivative Method Choice?
by Aleksandr S. Dubok and Denis A. Rychkov
Crystals 2025, 15(3), 274; https://doi.org/10.3390/cryst15030274 - 16 Mar 2025
Viewed by 645
Abstract
Calculation of second-order derivatives of energy using the DFT method is a valuable approach for the estimation of both the thermodynamical and mechanical properties of organic crystals from the first principles. This type of calculation requires specification of several computational parameters, including the [...] Read more.
Calculation of second-order derivatives of energy using the DFT method is a valuable approach for the estimation of both the thermodynamical and mechanical properties of organic crystals from the first principles. This type of calculation requires specification of several computational parameters, including the functional, supercell, and method of phonon calculations. Nevertheless, the importance of these parameters is presented in the literature very modestly. In this work, we demonstrate the influence of these computational parameters on the accuracy of calculated second-order derivatives using the practical example of pyrazinamide polymorphs, including the plastically bending α form and the β, γ, and brittle δ form. The effects of the settings used on the resulting enthalpies of the polymorphic modifications of pyrazinamide are compared: supercell setting (primitive cell vs. appropriate supercell) has a much stronger impact than functional (PBE-D3BJ vs. Hamada rev-vdW-DF2) which in turn affects results significantly more than the method for second-order derivative computation (FD vs. DFPT approach). Finally, we propose some suggestions for choosing the right settings for calculating second-order derivatives for molecular crystals. Full article
(This article belongs to the Special Issue Computational Research on Crystals)
Show Figures

Figure 1

Back to TopTop