Molecular Dynamics and Monte Carlo Simulations
A special issue of Mathematical and Computational Applications (ISSN 2297-8747). This special issue belongs to the section "Natural Sciences".
Deadline for manuscript submissions: closed (15 June 2023) | Viewed by 255
Special Issue Editor
Interests: methods in molecular dynamics and Monte Carlo simulations; numerical methods for partial differential equations; modeling and computation for many-body systems; fast algorithms for large-scale scientific computing
Special Issue Information
Dear Colleagues,
Over the past few decades, the rapid development of numerical simulation algorithms has greatly pushed forward the simulation research of microscopic systems in many areas, such as chemical physics, soft material sciences, and biophysics, where molecular dynamics and Monte Carlo simulations are the most useful tools. As research objects become more complex, the challenges in algorithms and mathematical modeling are also increasing, and progress in innovative methods becomes urgent in these fields. This is particularly true in simulations of biomacromolecules and computer-aided drug design with the breakthrough in accurate prediction of protein structures by artificial intelligence. Novel models and theories, computational efficiency of simulation algorithms, more accurate numerical schemes, and parallel computing in heterogeneous computer architectures have been the central topics of interest. The simulation research method based on stochastic and machine learning algorithms is a currently active research area, and it is being implemented into software applications.
Articles related to the latest development of molecular dynamics and Monte Carlo sampling methods and simulation techniques by applying these methods on special systems are welcome in this Special Issue. Papers on machine learning, theoretical analysis and interdisciplinary themes are also welcome.
Prof. Dr. Zhenli Xu
Guest Editor
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 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. Mathematical and Computational Applications is an international peer-reviewed open access semimonthly 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.
