Molecular Dynamics Simulations of Biomolecules

Dear Colleagues,

Understanding the dynamics and interactions of biomolecules is fundamental in life sciences. Over the past 50 years, Molecular dynamics (MD) simulations have been elucidating these interactions and underling conformational transitions. Since that time, MD computational studies have played a critical role in both detailed atomic-scale and coarse-grained level information of a physical system. The MD simulation techniques have established their relevance in modern drug development processes, all-atom simulations of protein folding, protein–ligand docking, and mechanisms of large biomolecular networks. In life sciences, MD simulations are used to mimic the molecular motions and interactions of biological molecules over a given period of time, to gain insight into the behavior of an actual physical process, and to understand a wide range of chemical and biological functions. With remarkable advances in computing hardware and theoretical advancement, it is now possible to run longer MD simulations and thus a highly promising future of MD simulations.

Within the framework of the above overview, Entropy presents a Special Issue on “Molecular Dynamics Simulations of Biomolecules”. The aim of this Special Issue is to present recent applications of MD simulations in life sciences, especially in the context of interactions and free energy landscapes. This Special Issue is open to researchers working with MD simulations at any of these levels: a) thermodynamics, b) dynamics, and c) structural or conformational transitions. Original research papers and review articles that address the MD simulations of biomolecules are all welcome.

Dr. Donald Jacobs
Dr. Amar Singh
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 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. 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 2600 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.