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Codes for the "Benchmarking inverse folding models for antibody CDR sequence design"
OFFICIAL: AnteChamber PYthon Parser interfacE
Python code for generating Boresch restraints from MD simulations
This script is designed for evaluating the binding affinity between a protein target and a small molecule, by calculating the binding free energy, supporting both gmx and gmx_mpi, with or without GPU
This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.
Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen