Micelle

Step 1: Platform Manipulations

Model Generation

Model Simulation and Analysis

Step 2: Generation Method

Preformed Model (Put sufactants in a sphere, cylinder, capped cylinder shape)

Self-assembly Model (Put sufactants randomly)

Step 3: Choose the type of lipid

All-atom Forcefield

Coarsed-grained Forcefield

Selected Lipids

No Lipids selected

{{ lipid.displayName }} Ratio: Count:

Available Lipids ({{ availableLipids[selectedLipidType].displayName }})

Available Lipids (No Selection)

Selected Lipids

No Lipids selected

{{ lipid.displayName }} Ratio: Count:

Available Lipids ({{ availableLipids[selectedLipidType].displayName }})

Available Lipids (No Selection)

Step 4: Drug Input

SMILES:

Choose files (eg., .pdb, .mol2; Only .pdb for MARTINI2 FF):

Top files (.itp in MARTINI2 FF):

Electrical Charge:

Note: Please add hydrogen atoms and define the charge for your molecule before submission!

Drug numbers:

Note: you can calculate it based on the molar ratio or encapsulation ratio. For example, molar ratio: SDS:drug=5:1 equal to number ratio: SDS:drug=1000:200. In this case, you need run two turns model generation. 1. Run first turn model generation to determine the sufactants numbers. 2. Run second turn model generation to determin the drug numbers based on the sufactants numbers in the first turn.

Step 5: Please select the shape of the micelle

Radius (nm):

Box Size (nm):

Length (nm):

Temperature (K):

Note: Model generation will complete in 1-2 minutes.
Model simulation will complete more than half an hour (based on the system size)

MUST READ before process:
You always need to run several turns model generation to obain an ideal model. So don not run model simulation and analysis until you obtain an ideal model. Welcome to contact us (um.formulationmm@gmail.com) if you have any questions.