@ning-kun

amber-mmgbsa covers the complete workflow for computing MM/GBSA binding free energies on static receptor-ligand complexes using AmberTools, including ligand parameterization, topology building, and energy decomposition with explicit uncertainty discussion.

xueqiu-combo-report orchestrates end-to-end analysis of xueqiu investment combo holdings, from browser-based batch collection through merge, patch, and multi-format export. workflow depends on logged-in browser session and surfaces upstream limitations explicitly.

smiles-to-docking automates molecular virtual screening from smiles strings through 3d ligand generation, receptor preparation, autodock vina docking, and affinity ranking, with complete python source code and step-by-step workflow.

Official-style Amber24 molecular dynamics workflow guide for proteins. Includes a standard end-to-end Amber MD procedure, command templates, input-file templ...