FormulationMM

Drug Transmembrane

Generate the initial files for molecular dynamics simulation of drug transmembrane transport.

Drug Transmembrane

Platform Manipulations

Model Generation is required and cannot be removed.

Choose Lipids Source

Source Mode
Upload one or more lipid structures. Net Charge, Charge Model and Count appear per-file below.

Drop files here or click to upload

Accepted: .pdb,.mol2,.sdf,.gro,.xyz · Max 25.00 MB

Drug Input

Please add hydrogens and define charge before submission.

Model Conditions

Should be long enough if using umbrella sampling.

Distance between drug and membrane center.

Note: Model generation ~1–2 min; simulation >30 min depending on size.

MUST READ before process: Run multiple rounds of model generation to obtain a stable model before simulation. Contact: um.formulationmm@gmail.com