CheShift-2 is a web server designed for protein structure validation. CheShift-2 predicts the 13Cα chemical shifts from the atomic coordinates of a protein (pdb file). Alternative CheShift-2 is capable of a per-residue validation, the user must provide the atomic coordinates (pdf file) and the observed 13Cα chemical shifts.

Currently, there are four PyMOL plugins available:

Azahar extends the PyMOL's capabilities to visualize, analyze and model glycans and glycoconjugated molecules.

Optimize allows energy minimization of molecules.

Cheshift provides a way to use the familiar enviroment of PyMOL to validate a protein model, using CheShift-2 server.

Dehydron calculates dehydrons and display them onto the protein structure.

CheSweet: a Python module for accurate and fast computation of 13C chemical shifts of glycans.

13Check_RNA A tool to evaluate 13C chemical shifts assignments of RNA.

BIOS collaborates with these projects:

PyMC3 is a Python package for Bayesian statistical modeling and Probabilistic Machine Learning which focuses on advanced Markov chain Monte Carlo and variational fitting algorithms. Its flexibility and extensibility make it applicable to a large suite of problems.

ArviZ (pronounced "AR-vees") is a Python package for exploratory analysis of Bayesian models. Includes functions for posterior analysis, model checking, comparison and diagnostics.

Bambi is a high-level Bayesian model-building interface written in Python. It's built on top of the PyMC3 probabilistic programming framework, and is designed to make it extremely easy to fit mixed-effects models common in social sciences settings using a Bayesian approach.

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