English
 
Help Privacy Policy Disclaimer
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
  Quantum mechanical NMR simulation algorithm for protein-size spin systems.

Edwards, L. J., Savostyanov, D. V., Welderufael, Z. T., Lee, D., & Kuprov, I. (2014). Quantum mechanical NMR simulation algorithm for protein-size spin systems. Journal of Magnetic Resonance, 243, 107-113. doi:10.1016/j.jmr.2014.04.002.

Item is

Files

show Files
hide Files
:
2039342.pdf (Publisher version), 2MB
Name:
2039342.pdf
Description:
-
OA-Status:
Visibility:
Public
MIME-Type / Checksum:
application/pdf / [MD5]
Technical Metadata:
Copyright Date:
-
Copyright Info:
-
License:
-

Creators

show
hide
 Creators:
Edwards, L. J., Author
Savostyanov, D. V., Author
Welderufael, Z. T., Author
Lee, D.1, Author           
Kuprov, I., Author
Affiliations:
1Department of NMR Based Structural Biology, MPI for biophysical chemistry, Max Planck Society, ou_578567              

Content

show
hide
Free keywords: Nuclear magnetic resonance; Protein; Simulation
 Abstract: Nuclear magnetic resonance spectroscopy is one of the few remaining areas of physical chemistry for which polynomially scaling quantum mechanical simulation methods have not so far been available. In this communication we adapt the restricted state space approximation to protein NMR spectroscopy and illustrate its performance by simulating common 2D and 3D liquid state NMR experiments (including accurate description of relaxation processes using Bloch-Redfield-Wangsness theory) on isotopically enriched human ubiquitin - a protein containing over a thousand nuclear spins forming an irregular polycyclic three-dimensional coupling lattice. The algorithm uses careful tailoring of the density operator space to only include nuclear spin states that are populated to a significant extent. The reduced state space is generated by analysing spin connectivity and decoherence properties: rapidly relaxing states as well as correlations between topologically remote spins are dropped from the basis se

Details

show
hide
Language(s): eng - English
 Dates: 2014-04-182014-06
 Publication Status: Issued
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1016/j.jmr.2014.04.002
 Degree: -

Event

show

Legal Case

show

Project information

show

Source 1

show
hide
Title: Journal of Magnetic Resonance
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: -
Pages: - Volume / Issue: 243 Sequence Number: - Start / End Page: 107 - 113 Identifier: -