Dear Colleagues,

Molecular dynamics simulations have become the gold standard for studying structural and functional properties of biologically relevant molecules, finding numerous applications in modern structure-based drug design. Inspired by fragment-based design and X-ray crystallography, these simulations have been extended to include small, fragment-like molecules (co-solvents) in addition to natural solvent molecules (water). During simulation, these molecules tend to naturally concentrate at protein structures with matching interaction counterparts, thus demasking sites with increased propensity for ligand or protein binding. This offers many potential applications in rational drug design including druggability assessment and identification of cryptic pockets, induced-fit effects, or allosteric binding sites.

Original manuscripts and reviews dealing with further development, refinement, or application of co-solvent simulations with respect to drug design are welcome.

Dr. Martin Smiesko
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 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. International Journal of Molecular Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. There is an Article Processing Charge (APC) for publication in this open access journal. For details about the APC please see here. 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.

• co-solvent
• molecular dynamics simulation
• protein–protein interaction
• binding site prediction
• druggability assessment
• cryptic pocket
• induced fit
• allosteric binding sites
• structure-based drug design