Multiscale molecular modeling of chromatin with MultiMM: From nucleosomes to the whole genome

Abstract

Motivation: We present a user-friendly 3D chromatin simulation model for the human genome based on OpenMM, addressing the challenges posed by existing models with use-specific implementations. Our approach employs a multi-scale energy minimization strategy, capturing chromatin's hierarchical structure. Initiating with a Hilbert curve-based structure, users can input files specifying nucleosome positioning, loops, compartments, or subcompartments.Results: The model utilizes an energy minimization approach with a large choice of numerical integrators, providing the entire genome's structure within minutes. Output files include the generated structures for each chromosome, offering a versatile and accessible tool for chromatin simulation in bioinformatics studies. Furthermore, MultiMM is capable of producing nucleosome-resolution structures by making simplistic geometric assumptions about the structure and the density of nucleosomes on the DNA.Code availability: Open-source software and the manual are freely available on https://github.com/SFGLab/MultiMM or via pip https://pypi.org/project/MultiMM/.