Performance of HADDOCK and a simple contact-based protein-ligand binding affinity predictor in the D3R Grand Challenge 2
Abstract We present the performance of HADDOCK, our information-driven docking [...]
Defining distance restraints in HADDOCK
Abstract In a recent issue of Nature Protocols, Orbán-Németh et [...]
Consistent Prediction of Mutation Effect on Drug Binding in HIV-1 Protease Using Alchemical Calculations
Abstract Despite a large number of antiretroviral drugs targeting HIV-1 [...]
BioExcel Whitepaper on Scientific Software Development
Do you need to write correct software for your science? [...]
SpotOn: High Accuracy Identification of Protein-Protein Interface Hot-Spots
We are pleased to announce the publication of this paper [...]
Alchemical Free Energy Calculations for Nucleotide Mutations in Protein–DNA Complexes
This paper has recently been published in the Journal of Chemical [...]
