Special Issue "Computational Design: A New Approach to Drug and Molecular Discovery"
Deadline for manuscript submissions: closed (30 April 2016) | Viewed by 66828
Interests: computational chemistry; quantum mechanics/molecular mechanics; molecular dynamics; docking; catalysis; enzymology; thermochemistry; reaction mechanisms; sulfur biochemistry
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Computational chemistry is well-established as an invaluable approach to studying the properties and/or reactions of a diverse array of chemical and biochemical problems. This is due, in part, to the increasing power of computers and the broad range of computational methods available, such as QSAR, bioinformatics, Docking, molecular dynamics simulations, density functional theory, and quantum mechanics/molecular mechanics (QM/MM). Perhaps most importantly, these methods, or a complementary combination thereof, are often highly reliable and accurate. This power and potential, however, is not limited to known chemical systems. In fact, there is considerable and increasing interest in using such methods to design new and novel chemical systems such as therapeutic drugs, catalysts, and nanomaterials.
This Special Issue of Molecules, “Computational Design: A New Approach to Drug and Molecular Discovery”, highlights both recent developments and applications, as well as the potential of computational chemistry for in silico molecular design.
Dr. James W. Gauld
Prof. Leif A. Eriksson
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. 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.
- Computational Chemistry
- Molecular Design
- Therapeutic Drugs
- In silico