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Computational and Mathematical Drug Design and Discovery

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Dr. Duc Nguyen (lead), Michigan State University, USA
Dr. Sally Ellingson
, University of Kentucky, USA
Dr. Huan Lei
, Pacific Northwest National Laboratory, USA


We are currently accepting submissions for our upcoming special issue entitled “Computational and Mathematical Drug Design and Discovery”, which will be published in the journal, Computational and Mathematical Biophysics (CMB). The purpose of this special issue is to provide a medium for researchers from mathematical and biophysical sciences and other related disciplines to report novel mathematical models, analysis, computational algorithms, and biological applications to explore the mechanism of drug and protein interaction, and drug’s physical property and activity.

As a recently established journal, CMB (https://www.degruyter.com/view/j/cmb) is the formal continuation of Molecular Based Mathematical Biology, published by De Gruyter. The mission of CMB is to publish the highest quality work that promotes the development of theoretical formulations, mathematical models, numerical algorithms, and computational techniques for elucidating molecular mechanisms and for solving open problems at the forefront of molecular bioscience and biophysics.


Potential topics include, but are not limited to:

  • Ligand-binding pocket detection
  • Molecular docking
  • Ligand-protein binding energy prediction
  • Drug’s physical property prediction
  • Drug’s efficiency analysis
  • Sequence-based methodologies for drug discovery
  • Target prediction of small molecules
  • Simulations and software development


Before submission authors should carefully read over the author guidelines, which are located at https://www.degruyter.com/view/j/cmb. All manuscripts are subject to the standard peer review process before publication. Please note the publisher has waived the Article Processing Charges for this special issue, but articles will be open-access in accordance with the overall goals of the journal. Prospective authors should submit their manuscript on line at http://mlbmb.edmgr.com/

While submitting your paper please chose “Drug Design and Discovery” as an article type.

The deadline for the submissions is July 1, 2018, but individual papers will be reviewed and published online as they arrive.

Important Dates:
Manuscript Due, July 1, 2018;
First round of reviews: August 15, 2018;
Anticipated publication date: December 1, 2018.

We are looking forward to your submission. If you have any questions, please contact Dr. Duc Nguyen, Email: ddnguyen@msu.edu