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TKSA-MC: A Web Server for rational mutation via optimizing the protein charge interactions

License: MIT License

C++ 5.07% C 32.79% Python 62.14%

tksamc's Introduction

Tanford-Kirkwood Surface Accessibility - Monte Carlo (TKSA-MC)

The TKSAMC is a web server which calculates protein charge-charge interactions via the Tanford-Kirkwood Surface Accessibility model with the Monte Carlo method for sampling different protein protonation states.

The web server is freely available at UNESP (São Paulo State University - DF/IBILCE): http://tksamc.df.ibilce.unesp.br.

Example:

python tksamc.py -f sample_pdb_1ubq.pdb -ph 7.0 -T 300.0

"TKSA-MC: A Web Server for rational mutation through the optimization of protein charge interactions -
Vinícius G Contessoto, Vinícius M de Oliveira, Bruno R Fernandes, Gabriel GSlade, Vitor B. P. Leite, bioRxiv 221556; doi: https://doi.org/10.1101/221556"

tksamc's People

Contributors

contessoto avatar viniciusgoias avatar

Stargazers

Ming Hao avatar

Forkers

danny305 minghao2016

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