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PypKa Server

PypKa Server


Flexible Poisson-Boltzmann based pKa calculations with proton tautomerism

Flexible Poisson-Boltzmann based pKa calculations with proton tautomerism



Run PypKaRun PypKa
Features

Why should you use PypKa?


Poisson–Boltzmann-based

Electrostatic-driven pKa estimations

Open-source

Inspect the source code and hack it as you see fit.

DNA, Membrane & Ions

Include background charges in your calculations.

Multiprocessing Capabilities

Exploit the linear scaling of pypka by deploying it in your computational cluster.

Reusable & extensible

Integrate it with your own software or scripts.

Flexible

All parameters used in the calculations are tweackable in the input data.

Citation

Are you using PypKa in your research? Please cite:
Reis et al. J Chem Inf Model. 2020
DOI: 10.1021/acs.jcim.0c00718

Statistics

Fast and Accurate


Easily calculate pKa values in your protein of interest with our server.

2

Force Field Choices

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40s

Calculation on a 50 residue Protein

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0.3

Average Error in a 500 residue dataset

...

...


Fork the project on GitHub

Pypka is open source! It's developed and maintained on GitHub so that you can make it your own.


View GitHub Project

PypKa 2022 MMS@FCUL. Crafted by Pedro Reis

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