Prospective Research in Protein Crystallography

Dear Colleagues,

The field of protein crystallography remains a for study, requiring a detailed understanding of the structure and function of biomolecules, with critical applications in areas such as drug design, structural biology, and biotechnology. This Special Issue focuses on exploring the current state and prospects of protein crystallography, inviting the academic community to contribute with comprehensive reviews or original research that address the challenges and recent advances in this field, seeking to produce a high-impact and referenceable Special Issue in the proposed field.

One of the persistent challenges is protein crystallization, particularly for membrane proteins and macromolecular complexes, where obtaining high-quality crystals remains a significant barrier. This challenge highlights the need to develop and optimize crystallization methods and to explore complementary techniques, such as cryo-electron microscopy (cryo-EM) and low-angle X-ray scattering (SAXS), to overcome the limitations of traditional crystallography. Furthermore, interpreting and modeling data obtained from crystals with disorder or conformational heterogeneity present another significant challenge. These limitations can compromise accuracy in determining secondary, tertiary, and quaternary structures, underscoring the need to improve data analysis algorithms and use integrated approaches that combine different structural techniques.

Advances in computational platforms have enabled increasingly accurate structural predictions, offering a powerful tool to complement and guide crystallographic studies. The optimization of these platforms and their integration with experimental data is an area of growing interest, particularly in the modeling of complex protein structures and in situations where crystallographic data are incomplete. Molecular dynamics simulations and other advanced computational methods also play a crucial role in understanding protein dynamics and function, providing a more complete view that complements static structural models. Likewise, this Special Issue highlights research that explores protein crystallography under physiologically relevant conditions, addressing the challenge of replicating biological environments in crystallization experiments. This is key to obtaining structures that more accurately reflect protein function in their natural context.

In summary, this Special Issue will serve as a forum to discuss challenges and opportunities in protein crystallography, ranging from technical issues to methodological and computational innovations. We invite researchers to present their work in areas such as crystallization, data analysis, new technologies, and the integration of experimental and computational approaches to advance the knowledge and applications of crystallography in structural biology.

Dr. Vicente Domínguez-Arca
Dr. Joana Rita Ferreira
Prof. Dr. Abel Moreno
Guest Editors

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.

• protein crystallography
• secondary structure
• crystallization methods
• computational modeling
• molecular dynamics
• structural biology
• complementary techniques
• structural data analysis