Data & Resources

ChemFit is a framework for fitting parameters of models used in computational chemistry, molecular dynamics, and materials science. It provides composable building blocks for constructing objective functions from many independent terms, computing intermediate quantities using simulation workflows, and optimizing model parameters. A small set of core abstractions makes it straightforward to implement custom objective functions and to parallelize their evaluation across objective terms and/or trial parameters.

Supporting code and Data for the Paper of Tejedor et al entitled "Protein structural transitions critically transform the network connectivity and viscoelasticity of RNA-binding protein condensates but RNA can prevent it"

Lammps package including square-like well potential to implement Mold integration and Lattice mold techniques

Supporting code and Data for the Paper of Tejedor et al entitled "Time-dependent material properties of ageing biomolecular condensates from different viscoelasticity measurements in molecular dynamics simulations"

Repository to benchmark different residue-resolution coarse-grained models using A1-LCD mutants. We provide the LAMMPS scripts and the data files to reproduce the phase diagrams presented in these works: https://doi.org/10.1080/00268976.2024.2425757 https://doi.org/10.1371/journal.pcbi.1012737

Supporting code and Data for the Paper of Espejo et al entitled "Compositional Control of Aging Kinetics in TDP-43 Condensates" (PRX Life, 2025, https://doi.org/10.1103/w7g3-6rsd). Here we include the code necessary to reproduce the molecular dynamics simulations and analysis of TDP-43 condensate aging presented in our work.