Modeling salt-mediated electrostatics of macromolecules: The discrete surface charge optimization algorithm and its application to the nucleosome

Constructing irregular surfaces to enclo

Constructing irregular surfaces to enclose macromolecular complexes for mesoscale modeling using the discrete surface charge optimization (DISCO) algorithm

✍ Qing Zhang; Daniel A. Beard; Tamar Schlick 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 684 KB

## Abstract Salt‐mediated electrostatics interactions play an essential role in biomolecular structures and dynamics. Because macromolecular systems modeled at atomic resolution contain thousands of solute atoms, the electrostatic computations constitute an expensive part of the force and energy ca