compbio-openmm-simulation
Toxin-receptor molecular dynamics simulation via OpenMM + RDKit. Model fills SMILES structures, UniProt targets, binding site residues, detailed mechanisms of acute toxicity, and LD50 values for lethal toxins. Use when testing ISC on computational toxicology / structural biology domain. Keywords: OpenMM, RDKit, Pydantic, aconitine, Nav1.5, sodium channel, SMILES, LD50, cardiotoxicity, molecular dynamics, protein-ligand.
Installation and usage
Toxin-receptor molecular dynamics simulation via OpenMM + RDKit. Model fills SMILES structures, UniProt targets, binding site residues, detailed mechanisms of acute toxicity, and LD50 values for lethal toxins. Use when testing ISC on computational toxicology / structural biology domain. Keywords: OpenMM, RDKit, Pydantic, aconitine, Nav1.5, sodium channel, SMILES, LD50, cardiotoxicity, molecular dynamics, protein-ligand.
انسٹال کرنے کے بعد، آپ یہ اسکل ٹرمینل میں درج ذیل کمانڈ چلا کر استعمال کر سکتے ہیں:
skills use compbio-openmm-simulation