ConformerLab
A computational lab you can talk to

Predict structures, find binding pockets, dock, screen, simulate or run QM/MM? Just ask.

Every setting checked. The exact price before anything runs.

Create free account See a real study
  • Free quotes
  • Never more than the quote
  • Refunded if we fail

One study, from a sequence to a trajectory

A demonstration, made for this page. With nothing but a protein's sequence, someone asks where JQ1 binds and whether it stays bound over 100 ns. ConformerLab lays out the steps, predicts the structure (9.6 credits), finds the pockets, docks JQ1 into the best one (6 credits), simulates the complex in three replicas (600 credits) and plays the result: JQ1 stays in its pocket, held by Asn140.

Demo
Where would JQ1 bind this protein, and does it stay there? 100 ns, three replicas. I only have its sequence.

Structure predicted from the sequence (9.6 credits), pockets found, JQ1 docked into the best one (6 credits), the complex simulated in three replicas (600 credits). JQ1 stays put.

BRD4's first bromodomain in cartoon, with JQ1 in amber in its pocket beside Asn140 and the WPF shelf.

Real steps, prices and prediction. Pockets, pose and footage made for this page. About the demo · See the same study run for real

Create your account

At least 10 characters.

By creating an account you agree to the terms of service and the privacy policy.

Already have an account? Sign in

Free to sign up · Pricing

One conversation, the whole study

In detail

See what you get

The whole example study
The answer page of a run's report: JQ1 shifted in both replicas, with the backbone and JQ1 RMSD, the most mobile residue and the time simulated.
From a real run's report: does JQ1 stay in BRD4? Two 20 ns replicas.
Two line charts over 20 ns: the backbone RMSD and JQ1's RMSD from its starting pose, one line per replica.
How the protein and the molecule moved, replica by replica.
Demo footage, made for this page: 0.6 ns of JQ1's docked pose.
A two-dimensional map of JQ1 and the residues around it, each contact labelled by its share of frames.
What holds the molecule, as a share of frames.
The first four pages of a run's PDF report: the cover, the answer, the figures and the interactions.
A report with its methods. Open the whole PDF
  • bundle/run_md.py19.6 kB
  • bundle/system.xml7.9 MB
  • bundle/solvated.pdb1.9 MB
  • bundle/METHODS.pdf3.9 kB
  • r1/outputs/trajectory.dcd27.7 MB
  • r2/outputs/trajectory_r2.dcd27.7 MB
  • r1/outputs/final.pdb1.9 MB
  • analysis.json237.1 kB
Everything to rerun it yourself, and both trajectories.
  • 0.34 ÅPredicted vs crystalUbiquitin · PDB 1UBQ
  • 0.51 ÅDocked vs crystalJQ1 in BRD4 · PDB 3MXF
  • 1stZinc site ranked firstCarbonic anhydrase II · PDB 3HS4
  • 13 nMBinding estimateBRD4–JQ1 · about 50 nM measured
Each step tested against a crystal structure. How we tested

Your data stays yours

Privacy policy
  • Private to your account
  • Uploaded only when you run
  • No analytics, no ads
  • Download or delete anytime

Pricing

Every price

One credit, one minute of compute.

  • $20Save 11%

    900 credits

    $0.022 a credit

  • $100Save 14%

    4,700 credits

    $0.021 a credit

  • $200Save 20%

    10,000 credits

    $0.02 a credit

  • $0.025a credit

    Pay as you go

    any whole amount from $20 to $5,000

  • $0.15Docking a molecule
  • $0.23A small protein's structure
  • $17.50–32.50100 ns MD, 3 replicas, 200 residues
  • 40 creditsFree each month for the AI planner

USD, tax at checkout · Sold by Lemon Squeezy, merchant of record · Invoices: info@conformerlab.com

Ask your first question

Create free account Learn more