WARNING: this is a beta version. Please report all problems to the CCPN development team.
About
The CcpNmr ISD Portal was created to offer the computer resources that usual ISD project would require to be executed.
Structure determination by NMR is often viewed as less objective than x-ray crystallography. The major reason for this is the lack of an accepted measure of the quality of an NMR structure, and the use of empirical rules for deriving geometrical constraints from the experimental data.
The Inferential Structure Determination (ISD) framework can help to alleviate this problem: ISD is an ab initio method and uses Bayesian inference to process the available experimental data, such as assigned NOEs or RDCs, in an optimal way.
The result is a probability distribution that represents the unknown structure and its uncertainty. It also determines additional unknowns, such as theory parameters, that previously had to be chosen empirically.
The program uses parallel Markov chain Monte Carlo sampling techniques to explore the conformational distribution of a target molecule and to search for probable parameter settings.
If you use this resource, please cite: Rieping W, Nilges M, Habeck M (2008). Bioinformatics 24, 1104-1105
Disclaimer
This service is provided with ABSOLUTELY NO WARRANTY and holds no liabilities. If you decide to use it, bear in mind that your data and potential results are not stored with encryption, and the service administration has access to it. Furthermore, the data and results will be eventually removed after two weeks from the time of submission, whether your job has finished or not.Beta version
This is the beta version of the CcpNmr ISD webserver and is not production stable. Please feel free to it and report any bugs or strange behaviour to the Administrator.What the CcpNmr ISD Webapp does
The CCPN ISD webapp will accept a CCPN project, run an optimised ISD grid calculation and return the result to the user.What the CcpNmr ISD doesn't do
The ISD interface is in a beta state and hasn't yet been thoroughly tested. We expect that the majority of features will work, but if you find any problems please report them! If we don't know that it's broke, we can't fix it!How CcpNmr ISD web interface works
The web interface was designed to be simplest way to obtain 3D structures from a CCPN project by using ISD with intuitive steps. The steps are:
- Compress your CCPN project together with your _project_.py file
- Upload it, optionally add a title
- Follow the job status, an email would sent when finished
- Retrieve results when job finished
Documentation and help
More information, with references, can be found at ISD website pages. The manual can be accessed here.More help? Don't hesitate: Administrator