Special Issue on Enhanced Sampling Methods for Molecular Dynamics Simulations

GUEST EDITORS:

Dr. Surl-Hee (Shirley) Ahn, University of California Davis, USA (Lead)
Dr. Yinglong Miao, University of Kansas, USA
Dr. Ioan Andricioaei, University of California Irvine, USA

Molecular Dynamics (MD) is a powerful computational technique for investigating atomic structures and dynamics of proteins, biomolecules, and materials. It has become a quintessential tool in biology, chemistry, chemical and biomolecular engineering, materials science, and medicine. However, conventional MD often suffers from a timescale gap between simulations and processes of interest because, limited by the system's fastest motions, it gets "stuck" in metastable states for a long time. Thus, researchers have continuously developed "enhanced sampling methods" for MD simulations to bridge the timescale gap. To provide a publication channel for the latest state-of-the-art enhanced sampling methods, the journal Computational and Mathematical Biophysics (CMB) will publish a special issue on "Enhanced Sampling Methods for Molecular Dynamics Simulations" in 2023.

For this special issue focusing on the enhanced sampling methods for MD simulations, we are looking for innovative and unpublished research on new enhanced sampling methods focused on sampling thermodynamic and/or kinetic properties.

Additional potential topics include, but are not limited to:
• Enhanced sampling methods for Monte Carlo (MC) simulations
• Applications of enhanced sampling methods in MD/MC simulations
• New software development
• Perspectives on method development
• Comparison of multiple methods

Indexed in SCOPUS and MathSciNet, CMB (www.degruyter.com/view/j/cmb) is the formal continuation of Molecular Based Mathematical Biology, published by De Gruyter. The mission of CMB is to publish the highest quality work that promotes the development of theoretical formulations, mathematical models, numerical algorithms, and computational techniques for elucidating molecular mechanisms and solving open problems at the forefront of molecular bioscience and biophysics.


HOW TO SUBMIT:

Before submission, authors should carefully read over the author guidelines, which are located at www.degruyter.com/journal/key/cmb/html. All manuscripts are subject to the standard peer review process before publication. The authors are encouraged to pay an Article Processing Charge (APC policy) after accepting a manuscript, but the APC is not mandatory for open access. For this special issue, we are offering full waivers or discounts for authors with limited access to funds.
Prospective authors should submit their manuscripts online at www.editorialmanager.com/mlbmb and select the Article Type as this special issue.

IMPORTANT DATES:

Manuscript due: July 1st, 2023;
The first round of reviews: August 15th, 2023;
Anticipated publication date: October 31st, 2023