Multi-Scale Nanomedicine Simulation Made Simple

Open-source platform bridging macro, meso, and micro scales for drug delivery research

OpenFOAM GROMACS AutoDock Vina

Macro Scale

Blood flow & transport

Ξm - mm
→

Meso Scale

NP-cell interaction

nm - Ξm
→

Micro Scale

Molecular binding

Å - nm

The Challenge

Nanomedicine researchers currently face fragmented workflows across multiple scales

⚠ïļ

Manual Data Transfer

Researchers spend weeks manually converting data between incompatible simulation tools

📈

Steep Learning Curves

Each software requires months of training across CFD, MD, and quantum chemistry

💰

High Costs

Commercial licenses cost $10,000+ annually, limiting accessibility for researchers

🔧

No Standard Workflow

Every lab builds custom scripts, leading to poor reproducibility

Our Solution

A unified, open-source platform that automates multi-scale simulation workflows

🔗

Unified Workflow

Single interface to configure and execute simulations across all three scales

ðŸĪ–

AI-Powered Assistance

Intelligent parameter recommendations based on literature and nanoparticle properties

☁ïļ

Cloud-Native

Run simulations in the cloud - no complex local installation required

🌍

Open Source

Free for research and education, with transparent, community-driven development

Key Features

01

Automated Scale Bridging

Seamless data conversion from continuum (CFD) to discrete (MD) to atomic (docking) representations with built-in validation

02

Docker-Based Architecture

Pre-configured containers for OpenFOAM, GROMACS, and AutoDock Vina ensure reproducibility across environments

03

Interactive Visualization

3D visualization of simulation results with real-time monitoring and progress tracking

04

Workflow Library

Pre-built workflows for common drug delivery scenarios to accelerate your research

Example Use Cases

ðŸŽŊ Targeted Drug Delivery

Simulate liposome transport in blood vessels, nanoparticle accumulation in tumors, and predict ligand-receptor binding affinity

Example: Doxorubicin-loaded nanoparticles targeting HER2+ breast cancer

💉 Vaccine Delivery

Model mRNA-lipid nanoparticle distribution, cell membrane penetration, and endosomal escape mechanisms

Example: mRNA vaccine formulation optimization

🧎 Gene Therapy

Simulate viral vector transport in tissues, cell entry pathways, and DNA-protein binding interactions

Example: AAV vector delivery to target organs

Development Roadmap

Phase 1: Proof of Concept

Current - Month 6
  • Docker containerization ✓
  • Python API wrappers
  • Basic CLI interface
  • OpenFOAM → GROMACS integration
  • Example workflow: liposome targeting

Phase 2: MVP Development

Months 7-12
  • Web-based interface
  • Cloud job execution
  • All three scales integrated
  • Visualization dashboard
  • Beta testing with 10+ users

Phase 3: AI Integration

Months 13-18
  • AI parameter recommendations
  • Natural language interface
  • Automated result interpretation
  • Interactive learning modules