goblin-cmu

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

goblin_dist_0.03
1BFE.pdb
1BFE.pdb_-.pickle
1BFE.pdb_-.res
1UBQ.pdb
1UBQ.pdb_-.pickle
1UBQ.pdb_-.res
BBAngleEne.class
BBdepRotLib.class
BeliefProp.class
Constants.class
Coords.class
DDG.class
DRS.pdb
DRS.pdb_-.pickle
Edge.class
Energy.class
GBP.class
GBPPreProcess.class
GetBBTorsions.class
gnu
Goblin.jar
Graph.class
Inference.class
manifest.txt
mbt
META-INF
MyUtil.class
ParseMR.class
PhiPsi.class
Potentials.class
ReadMe.txt
Region.class
Results.class
ResVertex.class
Rotamer.class
RotLib.class
ScpGraph.class
ScpVertex.class
scwrl
Torsions.class
Vertex.class