Multiscale Chemical Modeling Using Quantum Mechanics/Molecular Mechanics (QM/MM) Methods: Advances and Applications

Dear Colleagues,

Hybrid quantum mechanics/molecular mechanics (QM/MM) methods marry the seemingly disparate quantum and molecular mechanical approaches. Their development has led to an explosion in the range and size of chemical problems that can be investigated computationally. For example, they allow one to use highly accurate QM methods to model the interactions and reactions within the active site of an enzyme, while simultaneously exploiting MM methods to model the rest of the protein. The impact of these methods across chemistry is difficult to overestimate and is further reinforced by the fact that recently, its three founding developers, Martin Karplus, Arieh Warshel, and Michael Levitt, were jointly awarded the 2013 Nobel Prize in Chemistry "for the development of multiscale models for complex chemical systems" [1]. This Special Issue of Molecules, "Multiscale Chemical Modeling Using Quantum Mechanics/Molecular Mechanics (QM/MM) Methods: Advances and Applications", highlights the tremendous impact such methods have had on the computational study of chemical phenomena, as well as their potential.

Dr. James W. Gauld
Guest Editor

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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. 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.

References

1. The Official Web Site of Nobel Prize. Available online: http://www.nobelprize.org/nobel_prizes/
chemistry/laureates/2013/press.html (accessed on 9 October 2013).

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. 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.