Goblin is a java-based tool for molecular modeling. It models Boltzmann distributions using probabilistic graphical models. It can perform free energy calculations and in-silico mutations. Future releases will enable protein and drug design and include the java source.

Goblin was developed by Hetunandan Kamisetty and Christopher Langmead from the Department of Computer Science at Carnegie Mellon University. Funding is gratefully acknowledged from the U.S. National Science Foundation and the Department of Energy.

The theory and algorithms used in Goblin have been presented in the following publications:

Accounting for Conformational Entropy in Predicting Binding Free Energies of Protein-protein Interactions, H. Kamisetty, A. Ramanathan, C. Bailey-Kellogg, C. J. Langmead, Proteins: Structure, Function, and Bioinformatics, 2010 (in press)

Free Energy Estimates of All-atom Protein Structures Using Generalized Belief Propagation, H. Kamisetty, E. Xing, C. J. Langmead, Journal of Computational Biology 15(7), pp. 755-766, 2008