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Updated: Jul 9, 2025

A Fast and Quantitative Method for Post-translational Modification and Variant Enabled Mapping of Peptides to Genomes
Published on: May 22, 2018
Backmapping with Mapping and Isomeric Information
1Pritzker School of Molecular Engineering, University of Chicago, Chicago, Illinois 60637 United States.
Abstract:
I present a powerful and flexible backmapping tool named Multiscale Simulation Tool (mstool) that converts a coarse-grained (CG) system into all-atom (AA) resolution and only requires AA to CG mapping and isomeric information (cis/trans/dihedral/chiral). The backmapping procedure includes two simple steps: (a) AA atoms are randomly placed near the corresponding CG beads according to the provided mapping scheme. (b) Energy minimization is performed with two modifications in the AA force field (FF). First, nonbonded interactions are replaced with cosine functions to ensure the numerical stability. Second, additional torsions are imposed to maintain the molecules' isomeric properties. To test the simplicity and robustness of the tool, I backmapped multiple membrane and protein CG structures into AA resolution, including a four-bead CG lipid model (resolution increased by a factor of 34) without using intermediate resolution. The tool is freely available at github.com/ksy141/mstool.
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