Vibrational Dephasing of carbonmonoxy myoglobin
Article Abstract:
The autocorrelation function of vibrational frequency fluctuations of the CO ligand in carbonmonoxy myoglobin is computed from molecular dynamics simulations. The conclusion states that molecular dynamics simulations of MbCo yield a prediction for carbonmonoxy myoglobin that agrees well with linear and nonlinear infrared measurements on all relevant time scales.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2001
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(super 59)Co and (super 6,7)Li MAS NMR in polytypes O2and O3 of LiCoO(sub 2)
Article Abstract:
(super 59)Co and (super 6,7)Li MAS NMR is applied to polytypes O2and O3 of LiCoO(sub 2) at three different magnetic field strengths (4.7, 7.1 and 11.7 T). The calculation of the shift coupling parameters shows that the magnetic suspectibility in both the O2 and O3 phases of LiCoO2 is due to Van Vleck paramagnetism for Co(super 3+) (LS t(sub 2)(super 6)).
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2001
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Directed energy "funneling" mechanism for heme cooling following ligand photolysis or direct excitation in solvated carbonmonoxy myoglobin
Article Abstract:
The study of the kinetic energy relaxation of photolyzed heme in myoglobin using molecular dynamics simulations is presented. The results revealed that the heme was found to lose most of its excess kinetic within 10 ps, following photolysis.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2001
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