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 343
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
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