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Molecular Recognition

…input for performance tuning and optimization will be determinant to systematically apply this protocol to the ~75-100 job submissions we receive daily on our HADDOCK web server. Why is this… [...]

Virtual Screening

…If more than one experimentally solved structure is available, each of those can be used separately for screening the whole library. If only one is found, then one can resort… [...]

BioExcel/MolSSI Workshop on Workflows in Biomolecular Simulations

11 Dec, 2018 – 14 Dec, 2018 @ 00:00 – As part of the collaborative framework, BioExcel CoE and MolSSI are organizing a series of workshops on the application of workflow solutions for biomolecular modelling and simulations. This first event will be by invitation only and will be hosted by BioExcel in Barcelona. A follow-up is planned for 2019 in the US hosted by MolSSI. […] [...]