Literature DB >> 21169043

Spinach--a software library for simulation of spin dynamics in large spin systems.

H J Hogben1, M Krzystyniak, G T P Charnock, P J Hore, Ilya Kuprov.   

Abstract

We introduce a software library incorporating our recent research into efficient simulation algorithms for large spin systems. Liouville space simulations (including symmetry, relaxation and chemical kinetics) of most liquid-state NMR experiments on 40+ spin systems can now be performed without effort on a desktop workstation. Much progress has also been made with improving the efficiency of ESR, solid state NMR and Spin Chemistry simulations. Spinach is available for download at http://spindynamics.org.
Copyright © 2010 Elsevier Inc. All rights reserved.

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Year:  2010        PMID： 21169043     DOI： 10.1016/j.jmr.2010.11.008

Source DB:  PubMed          Journal:  J Magn Reson        ISSN： 1090-7807            Impact factor:   2.229


  53 in total

1.  Tuning nuclear depolarization under MAS by electron T1e.

Authors:  Alicia Lund; Asif Equbal; Songi Han
Journal:  Phys Chem Chem Phys       Date:  2018-09-13       Impact factor: 3.676

2.  NMReDATA, a standard to report the NMR assignment and parameters of organic compounds.

Authors:  Marion Pupier; Jean-Marc Nuzillard; Julien Wist; Nils E Schlörer; Stefan Kuhn; Mate Erdelyi; Christoph Steinbeck; Antony J Williams; Craig Butts; Tim D W Claridge; Bozhana Mikhova; Wolfgang Robien; Hesam Dashti; Hamid R Eghbalnia; Christophe Farès; Christian Adam; Pavel Kessler; Fabrice Moriaud; Mikhail Elyashberg; Dimitris Argyropoulos; Manuel Pérez; Patrick Giraudeau; Roberto R Gil; Paul Trevorrow; Damien Jeannerat
Journal:  Magn Reson Chem       Date:  2018-05-16       Impact factor: 2.447

3.  Convolutional Neural Network Analysis of Two-Dimensional Hyperfine Sublevel Correlation Electron Paramagnetic Resonance Spectra.

Authors:  Alexander T Taguchi; Ethan D Evans; Sergei A Dikanov; Robert G Griffin
Journal:  J Phys Chem Lett       Date:  2019-02-26       Impact factor: 6.475

4.  31P-dephased, 13C-detected REDOR for NMR crystallography at natural isotopic abundance.

Authors:  Alexander I Greenwood; Mary C Clay; Chad M Rienstra
Journal:  J Magn Reson       Date:  2017-02-28       Impact factor: 2.229

5.  Frequency swept microwaves for hyperfine decoupling and time domain dynamic nuclear polarization.

Authors:  Daniel E M Hoff; Brice J Albert; Edward P Saliba; Faith J Scott; Eric J Choi; Michael Mardini; Alexander B Barnes
Journal:  Solid State Nucl Magn Reson       Date:  2015-10-09       Impact factor: 2.293

6.  Rapid Simulation of Unprocessed DEER Decay Data for Protein Fold Prediction.

Authors:  Diego Del Alamo; Maxx H Tessmer; Richard A Stein; Jimmy B Feix; Hassane S Mchaourab; Jens Meiler
Journal:  Biophys J       Date:  2019-12-18       Impact factor: 4.033

7.  Microsecond dynamics in proteins by two-dimensional ESR: Predictions.

Authors:  Pranav Gupta; Zhichun Liang; Jack H Freed
Journal:  J Chem Phys       Date:  2020-06-07       Impact factor: 3.488

8.  Measurement of residual dipolar couplings in methyl groups via carbon detection.

Authors:  Robert V Williams; Jeong-Yeh Yang; Kelley W Moremen; I Jonathan Amster; James H Prestegard
Journal:  J Biomol NMR       Date:  2019-04-30       Impact factor: 2.835

9.  Multi-spin echo spatial encoding provides three-fold improvement of temperature precision during intermolecular zero quantum thermometry.

Authors:  Ryan M Davis; Zijian Zhou; Hyunkoo Chung; Warren S Warren
Journal:  Magn Reson Med       Date:  2015-06-16       Impact factor: 4.668

10.  Proton-Assisted Recoupling (PAR) in Peptides and Proteins.

Authors:  Kevin J Donovan; Sheetal K Jain; Robert Silvers; Sara Linse; Robert G Griffin
Journal:  J Phys Chem B       Date:  2017-11-27       Impact factor: 2.991
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