MD Affinity Floes - Documentation

• Analyze Protein-Ligand MD
• Associate Force Field Offxml Files With Ligand Record
• Bound Protein-Ligand MD
• Compare Experimental Affinity with End Point Analysis Results
• Compare Induced-Fit Posing (IFP) Results to Target Receptor
• Edge Mapper for RBFE calculations
• Extend MD Simulations
• Extract Bound State Short Trajectory MD Results for Download
• FE-NES for Binding Affinity Prediction
• Induced-Fit Posing (Confined)
• Induced-Fit Posing (IFP) Prep: Pruning reference receptor for docking
• Plain Gromacs
• Result Recovery for FE-NES
• Result Utilities for FE-NES
• Short Trajectory MD with Analysis
• Solvate and Run MD