Quantum mechanical NMR simulation algorithm for protein-size spin systems

Luke Edwards, Dmitry Savostyanov, Zeenawi Welderufael, Donghan Lee, Ilya Kuprov

Research output: Contribution to journalArticle

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 set.
Original languageEnglish
Pages (from-to)107-113
Number of pages7
JournalJournal of Magnetic Resonance
Volume243
DOIs
Publication statusPublished - 18 Apr 2014

Bibliographical note

© 2014 The Authors. Published by Elsevier Inc. This is an open access article under the CC BY license (http:// creativecommons.org/licenses/by/3.0/).

Keywords

  • Nuclear magnetic resonance
  • Protein
  • Simulation

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