Molecular Dynamics simulations and Computational methods in Life Science

Computational tools have taken the lead in many areas of Life Science research. Molecular dynamics (MD) simulations, combined with Machine and Deep Learning, are paving the way to answer scientific questions, which are challenging to be solely addressed by experimental methods.

In this collection we highlight articles that have focused on the use of MD simulations and computational methods to advance research in Life Science fields. Being a challenging system to study, membranes have often been characterized by computational methods. Section 1 (Membranes characterization) presents a selection of articles focusing on the study of membranes structural features and dynamics. Section 2 (Nucleic Acids and genome organization) is dedicated to articles studying structure and dynamics of histones and nucleic acids to answer burning questions about transcription and genome organization. Computational methods have been a great tool for the study of proteins, not only to characterize their structure, but also to investigate allostery, folding and dynamics, as well as to assist drug discovery. Section 3 (Proteins structure and dynamics) is dedicated to the field of Proteins. Achieving all of this would never be possible without the constant effort in improving already existing methods and developing new approaches. Thus, the final Section 4 (Methods) is dedicated to articles focusing on computational method development.

Zoomed-in image of individual nucleosomes in red, yellow, blue, and green, floating around on a white background.

Membranes characterization

Nucleic Acids and genome organization

Protein structure and dynamics