Farré Gil, DavidArcon, Juan PabloLaughton, Charles A.Orozco López, Modesto2025-06-272025-06-272024-07-080305-1048https://hdl.handle.net/2445/221841We present CGeNArate, a new model for molecular dynamics simulations of very long segments of B-DNA in the context of biotechnological or chromatin studies. The developed method uses a coarse-grained Hamiltonian with trajectories that are back-mapped to the atomistic resolution level with extreme accuracy by means of Machine Learning Approaches. The method is sequence-dependent and reproduces very well not only local, but also global physical properties of DNA. The efficiency of the method allows us to recover with a reduced computational effort high-quality atomic-resolution ensembles of segments containing many kilobases of DNA, entering into the gene range or even the entire DNA of certain cellular organelles.11 p.application/pdfengcc-by-nc (c) Farré-Gil, D. et al., 2024https://creativecommons.org/licenses/by/4.0/BiotecnologiaSistemes hamiltoniansDinàmica molecularCromatinaBiotechnologyHamiltonian systemsMolecular dynamicsChromatininfo:eu-repo/semantics/article7589772025-06-27info:eu-repo/semantics/openAccess