Software Registry

4DSPOT

Protein chemical shift prediction in 4-dimensions, with molecular flexibility as the 4th dimension.

ABACUS

Combines assignment of protein NOESY spectra and structure determination.

ADAPT-NMR Enhancer

Visualize the tilted 2D plane data from ADAPT-NMR.

almost

All atom molecular simulation toolkit.

ambertools

Amber is a set of molecular mechanical force fields and a package of molecular simulation programs.

ARIA

Automates NOE assignment and NMR structure calculation.

ArShift

Structure based predictor of protein aromatic side-chain proton chemical shifts.

Azara

A suite of programs to process and view NMR data.

calRW

Distance-dependent atomic potential for protein structure modeling and structure decoy recognition.

calRW+

Orientation-dependent atomic potential for protein structure modeling and structure decoy recognition.

CAMERA

Maximum Entropy reconstruction of nonuniformly sparsely sampled data.

CARA

The analysis of NMR spectra and computer aided resonance assignment.

CcpNmr Analysis

An NMR spectrum visualisation, resonance assignment and data analysis program.

CH3Shift

Structure-based prediction of protein methyl group chemical shifts.

Chimera

An extensible interactive molecular visualization and analysis system.

CNS

Provides a hierarchical approach for the most commonly used algorithms in structure determination.

COMPASS

Experimental protein structure verification by scoring with a single, unassigned NMR spectrum.

CONNJUR

An open-source framework for software and data integration in bio-NMR.

CONNJUR_ST

CONNJUR_ST is a free, extensible, and open source application for NMR File Spectral Format Conversion.

CPMG-Fit

Fits CPMG relaxation dispersion data for analysis of chemical exchange in NMR spectroscopy.

CPMGFit

Fits CPMG relaxation dispersion data for analysis of chemical exchange in NMR spectroscopy.

CS-Rosetta (BMRB)

Submission tool for sending jobs to the BMRB CS-Rosetta server.

CSCDP

Chemical shift calculation for chemically denatured proteins.

DASHA

Process heteronuclear NMR relaxation data.

DLV

A deductive database system, which offers front-ends to several advanced KR formalisms.

DYNAMO

The NMR molecular dynamics and analysis system.

FASTModelFree

Rapid automated analysis of solution NMR spin-relaxation data.

GLOVE

Fit relaxation dispersion data and test exchange models.

GOAP

All-atom statistical potential for protein structure prediction.

hmsIST

Estimate the spectrum for nonuniformly sampled using iterative soft thresholding.

MATLAB Compiler Runtime

Run compiled MATLAB applications or components without installing MATLAB.

MD2NOE

Direct NOE simulation from long MD trajectories.

MddNMR

A program for processing of non-uniformly sampled multidimensional NMR spectra.

ModelFree

Optimizing "Lipari-Szabo model free" parameters to heteronuclear relaxation data.

MODELLER

Homology or comparative modeling of protein three-dimensional structures.

MOLMOL

Molecular graphics program for displaying, analyzing, and manipulating biological macromolecules.

MVAPACK

Tools for processing and analyzing chemometric data.

NESSY

Analyse NMR relaxation dispersion data of either CPMG or R1p (R1rho) dispersion experiments.

NESTA-NMR

Fast and accurate reconstruction of NUS data.

NMR-WASH

Suppression of artifacts in NMR spectra obtained from sparsely sampled data.

NMRDraw

NMRDraw is the companion graphical interface for NMRPipe and its processing tools.

NMRFAM-SPARKY

A graphical NMR assignment and integration program for proteins, nucleic acids, and other polymers.

NMRFx Processor

Data processing program utilizing Python for scripts and a full Java based GUI.

nmrglue

A module for working with NMR data in Python.

NMRmix

A Tool for the Optimization of Compound Mixtures in 1D 1H NMR Ligand Affinity Screens.

NMRPipe

Multidimensional spectral processing and analysis of NMR data.

NMRViewJ

The Application for Visualization and Analysis of Macromolecular NMR Software.

PALES

Prediction of sterically induced alignment in a dilute liquid crystalline phase.

PLUQ

Predict amino acid residue types and secondary structure assignments from chemical shifts.

PONDEROSA

Software package for automated protein 3D structure determination.

PROMEGA

Proline Omega angle prediction from sequence and chemical shifts.

PyMOL

A molecular visualization system on an open source foundation, maintained and distributed by Schrödinger.

RASMOL

Molecular Graphics Visualisation Tool.

raw

Processing and analysis of Small Angle X-ray Scattering (SAXS) data.

RCI

Predict protein flexibility using secondary chemical shifts.

REDCAT

The analysis of residual dipolar couplings (RDCs) for structure validation and elucidation.

REDCRAFT

Tool for determining a protein's structure using residual dipolar couplings (RDCs).

relax

Analysis software for Model-free, NMR relaxation (R1, R2, NOE), reduced spectral density mapping, relaxation dispersion.

rNMR

Visualizing and interpreting one and two dimensional NMR data.

RNMRTK

General-purpose NMR data processing package, including maximum entropy spectral reconstruction.

Rosetta

A software suite of algorithms for computational modeling and analysis of protein structures.

SHIFTS

Computes proton chemical shifts from empirical formulas.

SHIFTX2

Predicts both the backbone and side chain 1H, 13C and 15N chemical shifts for proteins.

SMILE

Algorithm to integrate a priori information about NMR signals for reconstruction of non-uniformly sampled (NUS) multidimensional data.

SPARTA+

Neural network algorithm to make rapid chemical shift prediction on the basis of known structure.

SQLite

A self-contained, serverless, zero-configuration, transactional SQL database engine.

SSP

Secondary structure propensities from chemical shifts and 13C chemical shift referencing.

TALOS+

Prediction of protein backbone torsion angles from NMR chemical shifts.

TALOS-N

Prediction of protein backbone and sidechain torsion angles from NMR chemical shifts.

TREND

Resolve trends of change in imaging, spectra, or other data with ease.

VMD

VMD is a molecular visualization program for displaying, animating, and analyzing large biomolecular systems.

Xplor-NIH

A structure determination program which builds on the X-PLOR program.

YesWorkflow

A user-oriented, language-independent tool for recovering workflow information from scripts.