Chemically Informed Coarse-Graining of Electrostatic Forces in Charge-Rich Biomolecular Condensates

Biomolecular condensates composed of highly charged biomolecules, such as DNA, RNA, chromatin, and nucleic-acid binding proteins, are ubiquitous in the cell nucleus. The biophysical properties of these charge-rich condensates are largely regulated by electrostatic interactions. Residue-resolution coarse-grained models that describe solvent and ions implicitly are widely used to gain mechanistic insights into the biophysical properties of condensates, offering transferability, computational efficiency, and accurate predictions for multiple systems. However, their predictive accuracy diminishes for charge-rich condensates due to the implicit treatment of solvent and ions. Here, we present Mpipi-Recharged, a…

• CD
  Comunidad de Madrid
• UO
  University of Cambridge
• MD
  Ministerio de Economía y Competitividad

  Award: PID2019-105898GA-C22
• EA
  Engineering and Physical Sciences Research Council

  Award: EP/R029407/1
• EC
  Emmanuel College, University of Cambridge
• ER
  European Research Council

  Award: 803326
• AE
  Agencia Estatal de Investigación

  Award: RYC2021-030937-I