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

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A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Molecular Diversity".

Deadline for manuscript submissions: 30 July 2014

Special Issue Editor

Guest Editor
Prof. Dr. James Gauld
Department of Chemistry and Biochemistry, University of Windsor, Windsor, Ontario N9B 3P4, Canada
Website: http://arc1.uwindsor.ca/~compchem/default.html
E-Mail: gauld@uwindsor.ca

Special Issue Information

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

Submission

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. Papers will be published continuously (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as 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 refereed through a 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 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 1800 CHF (Swiss Francs).


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).

Submission

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. Papers will be published continuously (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as 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 refereed through a 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 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 1800 CHF (Swiss Francs).

Keywords

  • quantum mechanics
  • molecular mechanics
  • QM/MM
  • multiscale
  • chemical modeling
  • density functional theory

Published Papers (1 paper)

Molecules 2014, 19(7), 10230-10241; doi:10.3390/molecules190710230
Received: 16 June 2014; in revised form: 9 July 2014 / Accepted: 10 July 2014 / Published: 15 July 2014
Show/Hide Abstract | PDF Full-text (640 KB)

Last update: 10 July 2014

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