Special Issue "Development of Computational Methods for Structure Determination of Biological Macromolecules"

A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Biomolecular Crystals".

Deadline for manuscript submissions: closed (31 May 2017)

Special Issue Editor

Guest Editor
Dr. Rocco Caliandro

Institute of Crystallography, CNR, Bari, Italy
Website | E-Mail
Interests: protein crystallography; phasing algorithms; molecular dynamics

Special Issue Information

Dear Colleagues,

Protein crystallography is today the best and well established technique to obtain structural models at atomic resolution. After having solved the phasing problem for small molecules, computational methods for structure determination are now routinely and successfully applied to solve the crystal structure of biological macromolecules. Nevertheless, new challenges in the field of biological macromolecules need to be faced; for example, the development of pipelines for high-throughput protein crystallography, the solution of very large systems as ribosomes and viruses, the investigation of the fast structural dynamics at XFEL sources, the solution of proteins from powder data, the application of molecular replacement to low homology models, and the ab initio solution of proteins not containing heavy atoms.

The Special Issue on “Development of Computational Methods for Structure Determination of Biological Macromolecules” is intended to provide a unique international forum aimed at covering the latter advancements in the different computational steps of the protein crystal structure determination, namely data reduction, initial phasing, phase refinement, structural refinement, model validation. The volume is especially open to any innovative contributions aiming at solving the above challenges.

Dr. Rocco Caliandro
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 papers will be 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 1000 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

•    Phasing methods
•    Structural refinement
•    Protein crystallography

Published Papers (1 paper)

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Research

Open AccessArticle Analysis of Diffracted Intensities from Finite Protein Crystals with Incomplete Unit Cells
Crystals 2017, 7(7), 220; doi:10.3390/cryst7070220
Received: 31 May 2017 / Revised: 7 July 2017 / Accepted: 8 July 2017 / Published: 14 July 2017
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Abstract
Developments in experimental techniques in micro electron diffraction and serial X-ray crystallography provide the opportunity to collect diffraction data from protein nanocrystals. Incomplete unit cells on the surfaces of protein crystals can affect the distribution of diffracted intensities for crystals with very high
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Developments in experimental techniques in micro electron diffraction and serial X-ray crystallography provide the opportunity to collect diffraction data from protein nanocrystals. Incomplete unit cells on the surfaces of protein crystals can affect the distribution of diffracted intensities for crystals with very high surface-to-volume ratios. The extraction of structure factors from diffraction data for such finite protein crystals sizes is considered here. A theoretical model for the continuous diffracted intensity distribution for data merged from finite crystals with two symmetry-related sub-units of the conventional unit cell is presented. This is used to extend a whole-pattern fitting technique to account for incomplete unit cells in the extraction of structure factor amplitudes. The accuracy of structure factor amplitudes found from this whole-pattern fitting technique and from an integration approach are evaluated. Full article
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Planned Papers

The below list represents only planned manuscripts. Some of these manuscripts have not been received by the Editorial Office yet. Papers submitted to MDPI journals are subject to peer-review.

Title: Developing Protein Phasing Methods: Some New Evolution Lines
Authors: Prof. Dr. Carmelo Giacovazzo
Affiliation: Institute of Crystallography - CNR, via Amendola 122/o 70125 Bari, Italy

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