Special Issue "Statistical Mechanics and Molecular Simulation"

A special issue of Entropy (ISSN 1099-4300). This special issue belongs to the section "Statistical Physics".

Deadline for manuscript submissions: 30 September 2020.

Special Issue Editors

Dr. Michel Alain Cuendet
Guest Editor
1. Department of Physiology and Biophysics, Weill Cornell Medical College, New York, NY 10065, USA
2. Precision Oncology Center, Lausanne University Hospital, Lausanne, Switzerland
3. Molecular Modeling Group, Swiss Institute of Bioinformatics, Lausanne, Switzerland
Interests: molecular modeling; statistical mechanics; machine learning; allostery in proteins; T cell antigen recognition; membrane transporters
Dr. Michael V. LeVine
Guest Editor
1. D.E. Shaw Research, New York, NY 10036, USA
2. Department of Physiology and Biophysics, Weill Cornell Medical College, New York, NY 10065, USA
Interests: molecular modeling; statistical mechanics; machine learning; allostery in proteins; G protein-coupled receptors; membrane transporters

Special Issue Information

Dear Colleagues,

While hardware developments have continuously pushed the reach of molecular simulations, approaching realistic chemical and biological time scales remains a major bottleneck. To overcome this, many enhanced sampling methods that aim to accelerate the estimation of free energies, transition rates, and other ensemble averages are being developed, putting statistical mechanics at the forefront of molecular simulation. Of particular interest are distributed sampling methods, which combine sampling from independent simulations running in parallel, and methods that sample from statistically efficient alternative distributions.
A complementary challenge is to extract functionally relevant information from the increasingly vast amounts of raw simulation data generated in order to determine the physical mechanisms that control the relative stability of states or the transitions between them. Of particular interest in biological systems are allosteric mechanisms, where two or more molecular processes, sometimes separated by large distances, are dynamically or thermodynamically coupled. New rigorous physics-based approaches are needed to establish the relationship between qualitative descriptions of allostery in biochemistry and quantitative concepts from statistical mechanics and information theory.
For this Special Issue, we call for contributions at the crossroads of rigorous statistical mechanics and molecular simulation, focusing on i) enhanced sampling methods and ii) novel approaches to describe complex phenomena, such as macromolecular complex association and allostery.

Dr. Michel Alain Cuendet
Dr. Michael V. LeVine
Guest Editors

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. Entropy 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 1600 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.


  • molecular simulation
  • statistical mechanics
  • enhanced sampling
  • allostery
  • free energy

Published Papers

This special issue is now open for submission.
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