This preview shows page 1. Sign up to view the full content.
Unformatted text preview: Biological Computation 20.181 Homework 9 In this homework, you will use the code libraries you first saw in HW8 to implement a program to 'repack' a protein structure. Start by taking a look at the code outlined in the file hw9.py. You will find a number of convenient functions are available there for your use. In particular, there are functions to generate lookup tables of the energy of each rotamer with itself (computeRotamerSelfEnergies) and with other rotamer sidechains (computeRotamerPairs). These functions are briefly documented in the codebase itself. To complete this assignment, you will need to code two additional functions: The first, computeRotamerEnergy, should compute the total cost for a single rotamer including rotamer-backbone and rotamer-rotamer sidechain interactions. You should try to use the lookup tables already computed for you in this function. The second, repack, will implement the bulk of the control logic. It should call your computeRotamerEnergy function to determine the cost of substituting one rotamer for another,...
View Full Document
This note was uploaded on 11/11/2011 for the course BIO 20.010j taught by Professor Lindagriffith during the Spring '06 term at MIT.
- Spring '06