Molecular Dynamics in Drug Design

Dear Colleagues,

Computer simulation techniques have become a major tool in the analysis of biomolecules’ properties and their behavior dynamics. In the last decades, their applicability has improved, and, among all tools available, molecular dynamics (MD) simulations have gained increasingly extensive usage for structure-based drug design research. Initially, MD was developed to investigate molecular models with a limited number of atoms, but today’s computers now enable investigations of large macromolecular systems with a simulation time reaching the microsecond range.

In this Special Issue of Pharmaceuticals, expert researchers are invited to present original papers that consider any advances in “Molecular Dynamics in Drug Design”. Special emphasis is placed on the development of new protocols for successful lead discovery, rational drug design, application cases in all field of medicinal and bioorganic chemistry aimed to new drug discovery. In addition, all papers concerning the applicability of MD to obtain better free-energy values for protein ligand recognition will be considered.

Other select topics are: membrane transporters and macromolecular targets in cancer, membrane transporters and antimicrobial resistance, membrane receptors structure and drug design, and lipid bilayer structure and function. Submissions of manuscripts from various fields of research are strongly encouraged.

Prof. Roberta Galeazzi
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 250 words) can be sent to the Editorial Office for assessment.

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-anonymized peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Pharmaceuticals 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 2900 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.