Learn it. Compute it. Understand it.
One platform for computational science — hands-on training, high-performance research computing, and advanced simulation analysis.
Explore SimLab ScienceMD Simulation Running
Equilibration · NPT ensemble
340,000 / 500,000 steps
GPU Node Online
RTX 3090 · 24 GB
Explore SimLab Science
Choose the service that fits what you need. Each part of SimLab Science works independently - use one or combine them as your research requires.
Learn
SimLab Academy
Hands-on computational science training with structured courses, practical laboratories, and reproducible exercises.
Dock & Build
SimLab Dock & Build
Dock molecules and prepare complete, ready-to-use molecular simulation or quantum chemistry input packages.
Explore Dock & BuildCompute
SimLab Compute
DFT calculations and molecular dynamics - available now, free during launch, no account needed. QM/MM - coming soon.
Explore ComputeAnalyze
SimLab Analyze
Upload an MD trajectory and get RMSD, RMSF, radius of gyration, hydrogen bonds, SASA and energy - charted in the browser, no account needed.
Explore AnalyzeSimLab in numbers
65
Docking runs
1,675
Ligands docked
22
Pockets predicted
12
Systems built
5
DFT calculations
42
MD runs
109
Students enrolled
3
Cohorts
Built for real computational science
The methods researchers actually use, not a generic cloud-compute wrapper.
Molecular Docking
AutoDock Vina pose prediction with pocket detection and structure repair.
MD System Preparation
Solvated, ionized, equilibrated GROMACS systems - CHARMM and AMBER force fields.
Trajectory Analysis
RMSD, RMSF, radius of gyration, hydrogen bonds, SASA, and energies.
DFT & Quantum Chemistry
ORCA and Gaussian input generation with validated charge and multiplicity.
Two ways to use SimLab Compute
Run it yourself with full control, or tell us about your research and let our computational team help take it from setup to results.
Run it myself
Your research. Your workflow.
Configure and run your own molecular dynamics, DFT, and computational workloads using SimLab's compute infrastructure. Monitor jobs, manage files, and access your results from your workspace.
Explore ComputeRun it for me
Computational expertise, when you need it.
Tell us about your research project. Our computational team can help prepare, run, analyze, and deliver your molecular dynamics, DFT, or other computational study.
Discuss Your Project