Special Issue "Computation in Molecular Modeling"
Deadline for manuscript submissions: closed (7 January 2018).
Interests: Theoretical and Mathematical Physics in Molecular Simulation; Statistical Mechanics of many-particle systems; Multiscale methods in Molecular Simulations
Molecular modeling is becoming a truly interdisciplinary subject; physical principles formalized in rigorous mathematical frameworks rationalize chemical models; in turn they lead to computational tools of simulation and analysis of complex molecular systems that directly relate to experiments. The subsequent possibility of designing in silico systems with properties on demand, paves the way for tremendous discoveries, e.g., new drugs and materials, to cite a few. In this perspective, the intention of this Special Issue is to collect ideas from mathematicians, physicists and chemists where the subject of molecular modeling can be viewed from different points of view with a reciprocal gain in knowledge and potential future synergies. The topics of interest include (but are not restricted to):
- Quantum molecular models and simulation
-Classical atomistic and coarse-grained simulation
-Markov state model
-Non-equilibrium molecular simulation
Prof. Dr. Luigi Delle Site
Prof. Dr. Christof Schuette
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 papers will be 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. Computation 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 1400 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.
- Quantum Models
- Classical Atomistic Models
- Coarse-Grained Models
- Molecular Simulation
- Markov State Models
- Rare Events
- Non Equilibrium