The use of computational methods to elucidate the
ligand-protein binding mechanisms is of utmost importance
for the pharmaceutical industry. PELE (Protein Energy
Landscape Exploration) software has proved to have good
predictive power. We want to further improve it by changing
its conformational sampling step.
CitacióGil, Victor A.; Guallar, Victor. Implementation of an internal coordinates anisotropic network model in PELE. A: "BSC Doctoral Symposium (2nd: 2015: Barcelona)". 2nd ed. Barcelona: Barcelona Supercomputing Center, 2015, p. 101-102.