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relax (molecular dynamics analysis)

  Analyzed 1 day ago

relax is a program designed for the study of molecular dynamics of organic molecules, proteins, RNA, DNA, sugars, and other biomolecules through the analysis of experimental NMR data. It supports exponential curve fitting for the calculation of the R1 and R2 relaxation rates, calculation of the NOE ... [More] , reduced spectral density mapping, the Lipari and Szabo model-free analysis, study of domain motions via the N-state model or ensemble analysis and frame order dynamics theories using anisotropic NMR parameters such as RDCs and PCSs, and the investigation of stereochemistry. [Less]

482K lines of code

2 current contributors

about 1 year since last commit

1 users on Open Hub

Very Low Activity
5.0
 
0 Reviews
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Mostly written in Python
Licenses: gpl3_or_l...
Tags analysis biochemistry chemistry consistency_testing dynamics ensemble frame_order model_free modelfree nmr noe n_state 8 more...

minfx

  Analyzed about 13 hours ago

The minfx project is a Python package for numerical optimisation, being a large collection of standard minimisation algorithms. This includes the line search methods: steepest descent, back-and-forth coordinate descent, quasi-Newton BFGS, Newton, Newton-CG; the trust-region methods: Cauchy ... [More] point, dogleg, CG-Steihaug, exact trust region; the conjugate gradient methods: Fletcher-Reeves, Polak-Ribiere, Polak-Ribiere +, Hestenes-Stiefel; the miscellaneous methods: Grid search, Simplex, Levenberg-Marquardt; and the augmented function constraint algorithms: logarithmic barrier and method of multipliers (or augmented Lagrangian method). [Less]

3.76K lines of code

0 current contributors

about 1 year since last commit

1 users on Open Hub

Very Low Activity
5.0
 
0 Reviews
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Mostly written in Python
Licenses: gpl3_or_l...
Tags algorithm conjugate_gradient library line_search local_optimisation minimisation minimization nonlinear numerical optimisation optimization python 1 more...

bmrblib

  Analyzed 1 day ago

Bmrblib is a Python API abstracting the Biological Magnetic Resonance Data Bank (BioMagResBank or BMRB) NMR-STAR format (http://www.bmrb.wisc.edu/). It allows the writing of NMR-STAR files for BMRB data deposition and the reading and easy extraction of data from files residing in the BMRB data bank ... [More] , all without knowledge of the Self-Defining Text Archive and Retrieval (STAR) format. [Less]

200K lines of code

0 current contributors

about 1 year since last commit

1 users on Open Hub

Very Low Activity
0.0
 
0 Reviews
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Mostly written in Python
Licenses: gpl3_or_l...
Tags biomagresbank bmrb library model_free nmr python r1 r2 saveframe

NMR-NESSY

  Analyzed about 10 hours ago

NESSY is an open source software to analyse NMR relaxation dispersion data of either CPMG or R1p (R1rho) dispersion experiments. The graphical interface enables simple management of large experimental data sets and simple and automated analysis. NESSY autamatically calculates effective transverse ... [More] relaxation rate (R2eff) and performs model selection between different relaxation dispersion models. [Less]

14.5K lines of code

0 current contributors

almost 8 years since last commit

0 users on Open Hub

Inactive
0.0
 
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Mostly written in Python
Licenses: gpl3_or_l...
Tags analysis dispersion nmr r2 relaxation

html2rst

  Analyzed about 3 hours ago

A set of HTML to reStructuredText conversion utilities and reStructuredText-based web browser.

0 lines of code

0 current contributors

over 8 years since last commit

0 users on Open Hub

Activity Not Available
0.0
 
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Mostly written in language not available
Licenses: No declared licenses