4.9(218)
Molecular Docking
Structure-based virtual screening and binding-pose prediction.
- AutoDock Vina
- Virtual screening
- Binding affinity
Starting at$1492-5 days
Computational research marketplace
Simulate. Analyze. Discover.
Computational solutions for smarter research. Order molecular docking, ADMET, DFT and molecular dynamics from PhD scientists — delivered with trajectories, figures and a methods section you can publish.
- average rating
- 4.9/5average rating
- typical first response
- 48 htypical first response
- cluster uptime
- 24/7cluster uptime
MDS-48210 · live job running
300 ns MD · protein–ligand complex
RMSD
0.87 nm
Rg
2.14 nm
H-bonds
6.3 avg
0+
Simulations delivered
0+
Research groups served
0.0M
CPU/GPU core hours
0.0%
On-time delivery
Featured services
Everything a computational project needs
Fixed-scope packages with transparent pricing, or a bespoke pipeline scoped with a senior scientist.
4.8(164)
ADMET Prediction
Pharmacokinetics, drug-likeness and toxicity profiling.
- QSAR
- Lipinski
- Toxicity
Starting at$991-3 days
4.9(132)
DFT Calculations
Quantum chemistry: optimisation, frontier orbitals and spectra.
- B3LYP
- HOMO-LUMO
- Gaussian
Starting at$1993-7 days
5(301)
Molecular Dynamics Simulation
All-atom MD with full trajectory and stability analytics.
- GROMACS
- RMSD/RMSF
- MM-PBSA
Starting at$3995-21 days
4.9(87)
Custom Research
Bespoke computational pipelines built around your question.
- ML models
- Pipelines
- Manuscript support
Starting at$299Custom
How it works
From structure file to publishable result
Four steps, no procurement friction, no cluster to maintain.
- 01
Submit your system
Upload structures, ligands or sequences and describe your research question.
- 02
Protocol agreed
A senior scientist validates feasibility and confirms the exact protocol and price.
- 03
We compute
Jobs run on GPU-accelerated clusters with live progress in your dashboard.
- 04
Analysis delivered
Trajectories, figures, datasets and a methods section written for peer review.
Why research groups choose us
Rigour you can defend in review
Built for students on a grant budget and pharma teams on a deadline alike.
PhD-run, peer-reviewed
Every project is executed and independently reviewed by computational scientists.
Predictable delivery
99.2% on-time record with transparent ETAs on every package.
Confidential by default
NDAs on request, encrypted transfer and optional 90-day data destruction.
Full data ownership
You keep raw trajectories, inputs, scripts and figures — no lock-in.
Publication-ready
Methods sections with software versions, force fields and parameters included.
Direct scientist access
Talk to the person running your job, not a ticket queue.
Case studies
Recent work, anonymised
A sample of projects delivered across drug discovery, structural biology and materials.
Oncology9 days
Kinase inhibitor triage for an oncology startup
4,800 compounds screened
12 hits advanced to synthesis; 3 confirmed sub-µM in vitro.
Structural Biology26 days
Membrane transporter stability under mutation
1.2 µs aggregate MD
Identified helix-6 destabilisation explaining loss of transport.
Materials12 days
Photocatalyst electronic structure optimisation
38 DFT geometries
Narrowed HOMO-LUMO gap by 0.7 eV in the top candidate.
Pharmacokinetics5 days
ADMET gate for a natural-product library
1,600 compounds profiled
71% of the library de-prioritised before wet-lab spend.
Testimonials
Trusted by labs and biotech teams
“The 500 ns trajectories and MM-PBSA decomposition arrived ahead of schedule and slotted straight into our manuscript. Reviewer comments on the methods were zero.”
“We screened 4,000 compounds in under a week. The hit triage report saved my students an entire semester of compute wrangling.”
“As a seed-stage biotech we cannot justify an HPC cluster. MD Simulation Hub is effectively our computational chemistry department.”
“DFT reaction-mechanism work with proper IRC verification. Rare to find this level of rigour from an external provider.”
FAQ
Questions researchers ask us
Ready to put your hypothesis on a cluster?
Tell us the system, the question and the deadline. You'll get a protocol and a fixed quote within one working day.