Calculating slow-motional electron paramagnetic resonance spectra from molecular dynamics using a diffusion operator approach

Journal of Physical Chemistry A

Volumn 110, Issue 10, 2006, Pages 3703-3713

  Budil, David E ^a   Sale, Kenneth L ^b,c   Khairy, Khaled A ^a,b,d   Fajer, Peter G ^b  

^a NORTHEASTERN UNIVERSITY   (United States)

^b FLORIDA STATE UNIVERSITY   (United States)

^c SANDIA NATIONAL LABORATORIES   (United States)

^d MAX PLANCK INSTITUTE OF MOLECULAR CELL BIOLOGY AND GENETICS   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

BIOMOLECULES; DIFFUSION OPERATOR APPROACH; MOLECULAR DYNAMICS (MD); SLOW-MOTIONAL ELECTRON PARAMAGNETIC RESONANCE; STOCHASTIC LIOUVILLE EQUATION (SLE);

COMPUTATIONAL METHODS; DIFFUSION; MATHEMATICAL OPERATORS; PARAMAGNETIC RESONANCE; SPECTRUM ANALYSIS; TENSORS;

MOLECULAR DYNAMICS;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; COMPUTER SIMULATION; CONFORMATION; DIFFUSION; ELECTRON SPIN RESONANCE; INSTRUMENTATION; METHODOLOGY; SPIN LABELING; THERMODYNAMICS;

COMPUTER SIMULATION; DIFFUSION; ELECTRON SPIN RESONANCE SPECTROSCOPY; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION; SPIN LABELS; THERMODYNAMICS;

EID: 33645505709     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp054738k     Document Type: Article

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