Authors: J.P. Bardhan, J.H. Lee, S.S. Kuo, M.D. Altman, B. Tidor and J.K. White
Affilation: Massachusetts Institute of Technology, United States
Pages: 508 - 511
Keywords: charge optimization, boundary element methods, primal-dual methods, matrix-free, fast methods
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 and its complex with a receptor, determine the ligand charge distribution that minimizes the electrostatic free energy of binding. The new optimization method couples boundary element methods and primal-dual methods, initial results suggest that the method scales much better than previous methods. To the authors knowledge, this is the first demonstration of an optimization technique that uses a matrix-implicit gradient calculation.