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Molecular Dynamics Simulation of Bacteriorhodopsin's Photoisomerization Using Ab Initio Forces for the Excited Chromophore

✍ Scribed by Hayashi, Shigehiko; Tajkhorshid, Emad; Schulten, Klaus


Book ID
118515327
Publisher
Biophysical Society
Year
2003
Tongue
English
Weight
313 KB
Volume
85
Category
Article
ISSN
0006-3495

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The deuterium quadrupole coupling constant and asymmetry parameter in heavy water were determined using ab initio SCF calculations. Snapshots from a molecular dynamics simulation were used to give liquid water cluster configurations and the influence of simulation parameters on the quadrupole coupli