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

3.  Submit Your Job Simulation

4.  Download Your Results

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Key Features