GROmaρs: a GROMACS-based toolset to analyse density maps derived from molecular dynamics simulations
Abstract We introduce a computational toolset, named GROmaρs, to obtain [...]
An enhanced-sampling MD-based protocol for molecular docking
This paper was published in BioRxiv in October 2018. Abstract [...]
Large-scale prediction of binding affinity in protein-small ligand complexes: the PRODIGY-LIG web server.
Abstract Recently we published PROtein binDIng enerGY (PRODIGY), a web-server [...]
Protein-ligand pose and affinity prediction. Lessons from D3R Grand Challenge 3.
Abstract We report the performance of HADDOCK in the 2018 [...]
M3: an integrative framework for structure determination of molecular machines
This paper was published in Nature Methods in August 2017. [...]
Targeting RNA structure in SMNS reverses spinal muscular atrophy molecular phenotypes.
This paper was published in Nature Communications in May 2018. [...]
