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Advanced Research in Protein Crystallography

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Chemical Biology".

Deadline for manuscript submissions: 31 December 2024 | Viewed by 102

Special Issue Editors

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Guest Editor
Department of Physics and Texas Center for Superconductivity, University of Houston, Houston, TX 77204, USA
Interests: direct phasing methods for solving the X-ray phase problem in protein crystallography
Special Issues, Collections and Topics in MDPI journals

E-Mail Website
Guest Editor
Department of Physics, School of Physical Science and Technology, Ningbo University, Ningbo 315211, China
Interests: iterative phasing methods to solve the phase problem of protein crystallography; deep learning methods to solve the phase problem of X-ray diffraction; deep learning methods to reconstruct protein structures from cryo-EM density maps
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

X-ray crystallography is the most powerful method of obtaining detailed information on protein structure. A bottleneck in this procedure lies in difficulty constructing a protein image from the X-ray diffraction data; this is known as the phase problem. Traditional methods for solving this problem include anomalous scattering, isomorphous replacement, and molecular replacement. These methods are costly and time-consuming, involve model bias, and are sometimes impossible to implement.

It would therefore be advantageous to be able to solve the phase problem directly by theoretical means, i.e., by direct phasing. Considerable progress has been made on this issue in the last decade. Researchers have realized that the phase problem is solvable for a significant fraction of protein crystals with enough constraints, such as high solvent content and the existence of non-crystallographic symmetry. Trial calculations that employ iterative projection algorithms, such as the hybrid input–output algorithm and the difference map algorithm, have demonstrated that a high-resolution structure can be obtained by starting from a random electron density. Ab initio phasing without any model bias is therefore possible for these protein crystals.

The aim of this Special Issue is to highlight the progress that has been made so far on the direct phasing of protein crystals. We seek contributions from researchers that explore new ground. Through the exchange of ideas, it is hoped that this Special Issue will promote general knowledge and stimulate further growth of this new and important area of research on protein crystallography.

Prof. Dr. Wu-Pei Su
Dr. Hongxing He
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at 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. Molecules is an international peer-reviewed open access semimonthly 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 2700 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.


  • direct phasing methods
  • X-ray crystallography
  • protein structural determination
  • image reconstruction from Fourier amplitudes
  • iterative projection algorithm

Published Papers

This special issue is now open for submission.
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