Website:

http://dunbrack.fccc.edu/nmhrcm

Description:

This PSI2 center is a collaboration among six investigators, three from structural computational biology and three from mathematics, statistics, and computer science. The goal of this project is to improve the accuracy of comparative modeling both in the 30-90% sequence identity range and in the 10-30% range.

The project is centered on improving the Rosetta program for the purpose of comparative modeling based on homologous templates. This is being accomplished by the development of better statistical potentials for the backbone and side chains using Bayesian non-parametric methods, modern methods for local and global optimization of functions, backtracking search algorithms, and high-accuracy polarizable force fields and solvation models. The project will be based on extensive benchmarking on realistic modeling situations.