Bigginlab
Popular repositories Loading
-
ABFE_workflow
ABFE_workflow PublicThis is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.
-
-
WaterDock_pymol
WaterDock_pymol Publicpymol implementation of WaterDock with Akshay Sridhar (@akshay-sridhar) and refactoring work by Patrick McCubbin (@mccubbinp)
-
aescore
aescore PublicForked from RMeli/aescore
Learning Protein-Ligand Properties with Atomic Environment Vectors
-
fragment-opt-abfe-benchmark
fragment-opt-abfe-benchmark PublicForked from IAlibay/fragment-opt-abfe-benchmark
Benchmark set for absolute binding free energy calculations of fragment optimisations
Repositories
- ABFE_workflow Public
This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.
bigginlab/ABFE_workflow’s past year of commit activity - PoreAnalyser Public Forked from DSeiferth/PoreAnalyser
PoreAnalyser is package written by @DSeiferth that expands HOLE results to consider asymmetry and estimate conductance
bigginlab/PoreAnalyser’s past year of commit activity - bee_alpha5 Public Forked from francoviscarra/bee_alpha5
Simulation data for "Characterization of a novel nicotinic acetylcholine receptor subtype preferentially sensitive to biogenic amines"
bigginlab/bee_alpha5’s past year of commit activity - WaterDock_pymol Public
pymol implementation of WaterDock with Akshay Sridhar (@akshay-sridhar) and refactoring work by Patrick McCubbin (@mccubbinp)
bigginlab/WaterDock_pymol’s past year of commit activity
