A first peek into sub-picosecond dynamics of spin energy levels in magnetic biomolecules.

Authors :: Rosaleny LE
Zinovjev K
Tuñón I
Gaita-Ariño A
Source :: Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2019 Jun 07; Vol. 21 (21), pp. 10908-10913. Date of Electronic Publication: 2019 May 13.
Publication Year :: 2019
Abstract: We estimate the time- and temperature-evolution of spin energy levels in a metallopeptide by combining molecular dynamics with crystal field analysis. Fluctuations of tens of cm <superscript>-1</superscript> for spin energy levels at fs times gradually average out at longer times. We confirm that local vibrations are key in spin dynamics.

Subjects :: Magnetic Phenomena
Time Factors
Vibration
Metalloproteins chemistry
Molecular Dynamics Simulation
Thermodynamics

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