iTitrate

Reliable and accurate pKa estimates for small molecule drug design

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About iTitrate

iTitrate utilizes constant pH molecular dynamics (CpHMD), a variant of traditional molecular dynamics developed at the University of Maryland School of Pharmacy and Stony Brook University, to simulate naturally occurring molecular events. iTitrate accurately predicts pKa values of titratable residues by simulating an acid-base titration experiment.

How it works

1.  Upload Your File or Input the PDB ID

2. Clean Up Your Submission Automatically

3.  Submit Your Job Simulation

4. Analyze and Download Your Results
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Key Features

Key Features

Key Features

Accuracy

Root mean square error of pKa < 1 pH unit for Asp, Glu, His, Cys, and Lys; accuracy of predicting reactive Cys > 80%

Web Interface

Seamless integration with a web GUI that lets you manage jobs, inputs, and data

Cloud Server

Create and launch jobs on AWS with the press of a button

Data & Network Security

Keep your data private and secure with your local environment or with the highest standard by AWS