Riccardo Fusco

Request: AMD HIP Platform Support

15

Hi all, I was wondering if is possible to add the support for the AMD HIP platform. Specifically OpenMM already is able to work on HIP platforms installing a specific...

Covalent Docking SO2F to LYS

1

Hi all, I'm trying to perform a covalent docking on a LYS using as worhead a benzenesulfonyl fluoride in which the LYS should do a SN2 on the fluoride bonding...

Hi developers, a nice implementation would be [LigGrep](https://github.com/durrantlab/liggrep). I can immagine to add the user defined filter as addition to the pose_selection protocol.

Hi developers, DockM8 (or a low-computational-power version of it) could be integrated as a scoring function for a [[Thomson Sampling approach by PatWalters](https://github.com/PatWalters/TS)](https://github.com/PatWalters/TS) or [[Thomson Sampling Enhanced](https://github.com/WIMNZhao/TS_Enhanced)](https://github.com/WIMNZhao/TS_Enhanced). This integration could...

Hi developers, A nice feature that can be integrated is rescoring under dynamic conditions through MMPBSA/MMGBSA. One approach I can envision is to rescore only the top subset of best...