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Martina Maritan, Ludovic Autin, Jonathan Karr, Markus Covert, Arthur Olson, David Goodsell (Scripps Research, San Diego, USA; Icahn School of Medicine at Mount Sinai, New York, USA; Stanford University, Stanford, USA)
Mesoscale 3D models are powerful tools for exploring structural data across the entire range of scales, from the molecular to the cellular level. We built structural mesoscale models of a whole Mycoplasma genitalium (MG) cell with the CellPACK suite using data generated from a whole-cell MG simulation. 3D models integrate structural details into a computational model of MG, highlighting specific properties of the ingredients, and creating snapshots of the cell at defined time points of the simulations. Our modeling process goes through three steps. Firstly, we assemble a recipe: a list of all the proteins of Mycoplasma associated with a structural representation. Secondly, we create a model of the genome with DNA, RNA, RNA polymerase, mRNA, and ribosomes, with user-defined location of RNA polymerase and length of transcripts. Thirdly, we assemble the nucleoid, soluble, and membrane ingredients, and relax the whole system to resolve steric overlaps. The result is a framework for interactive construction of atomic resolution mesoscale models describing a spatial view of a whole bacterial cell. Our models are the first atomistic representation of an entire bacterial cell.