Computational Modelling and Molecular Dynamics Simulations of Biological Systems

Dear Colleagues, 

Computational modeling and simulations are playing an increasingly important role in the advancement of biological sciences, especially when used in combination with experimental and theoretical studies. The general goal of a computational model is to reproduce the behavior of the system it parallels, which it does based on known properties of the system components, in order to provide new insights and predict new properties. Models based on molecular mechanics principles have been successfully applied to the study of protein structures, biomolecular rearrangements, and biological pathways since the 1960s. In the following years, the use of supercomputers, combined with the development of coarse-graining methods and enhanced sampling methods, has allowed us to access longer length scales and longer time scales to understand complex systems such as biomembranes, the HIV capsid, the nuclear pore complex and nucleic acids. Concomitantly, the use of mesoscale computational methods, including kinetic models based on Brownian dynamics, agent-based methods and Monte Carlo approaches, have allowed us to carry out virtual experiments on systems that include a variety of molecular and macromolecular biological components and interactions to demonstrate whether a proposed mechanism is sufficient for producing an observed phenomenon. More recently, efforts to utilize machine learning for modeling biological systems have led to data-driven approaches, providing new opportunities to accelerate the advancement of fundamental and applied biological sciences through modeling and simulations.

For this Special Issue, "Computational Modelling and Molecular Dynamics Simulations of Biological Systems", we welcome your contributions in the form of original research and review articles on all applications of computational modeling and simulations, as well as articles proposing new approaches, applications of machine learning and multiscale methods for the study of biological systems.

Dr. Tamara Bidone
Guest Editor

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