Fast Methods for Biomolecule Charge Optimization
Altman M.D., Bardhan J.P., Kuo S.S., Lee J-H., Tidor B., White J.K., Massachusetts Institute of Technology, US
We report a Hessian-implicit optimization method for linearly constrained quadratic programs. Our research focuses on the energetics of protein-protein interactions, and this method was developed to quickly solve the charge optimization problem: given a ligand [...]