PELE is one of NBD’s core simulation technologies. It has been developed over more than 10 years in one of the most reputed simulation groups in Europe (Guallar’s lab at Barcelona Supercomputing Center), backed up by several international grants such as the Advanced European Research Council grant.
It is a simulation program that combines a Monte Carlo stochastic approach with protein structure prediction algorithms. It can be used for solving a wide variety of molecular recognition problems.
Extremely fast, able to be run on the most modern HPC multi-core infrastructures.
Thoroughly tested in many academic and industrial projects, as the scientific references found below clearly demonstrate.
Several algorithms for protein structure prediction and optimization available.
Able to tackle molecular recognition problems that are unattainable by most in silico approaches.
- Pushing the Limits of Computational Structure-Based Drug Design with a Cryo-EM Structure:The Ca2+ Channel α2δ-1 Subunit as a Test Case.
- Exploring binding mechanisms in nuclear hormone receptors by Monte Carlo and X-ray-derived motions C Grebner, D Lecina, V Gil, J Ulander, P Hansson, A Dellsen, C Tyrchan, Edman K, Hogner A, Guallar V. Biophysical journal 112 (6), 1147-1156 (2017)
- Adaptive simulations, towards interactive protein-ligand modelingD Lecina, JF Gilabert, V Guallar Scientific Reports 7 (1), 8466 (2017)
- CSAR 2014: A Benchmark Exercise Using Unpublished Data from Pharma . J Chem Inf Model (2016)
- Computational Prediction of HIV-1 Resistance to Protease Inhibitors. J Chem Inf Model (2016).
- New Monte Carlo Based Technique To Study DNA–Ligand Interactions. JCTC (2015).
- Monte Carlo free ligand diffusion with Markov state model analysis [...]. JCTC (2013).
- PELE web server: atomistic study of biomolecular systems at your fingertips . Nucleic Acids Res (2013).