Implementation of an internal coordinates anisotropic network model in PELE
Document typeConference report
PublisherBarcelona Supercomputing Center
Rights accessOpen Access
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.
CitationGil, 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.