A Molecular-Dynamics Study of the Rhodopsin Chromophore Using Ultrasoft Pseudopotentials

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概要

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• We investigate the effect of different environments on the chromophore of the protein rhodopsin by using the Vienna ab initio simulation package which is based on Density Functional Theory with a plane wave basis set and the implementation of Vanderbilt's ultrasoft pseudopotentials. We have calculated the energy dependence of 11-cis-retinal on the C11-C12 double bond twist angle in the ground state and our results show that the isomerization in the ground state of the retinal chromophore is more difficult in the presence of the counter ion than without it.

• 理論物理学刊行会の論文
• 2000-04-28

著者

• Hafner Jurgen

  Materials Physics Institute University Of Vienna

• Sugihara Minoru

  Theoretical Physics University Of Duisburg

• ENTEL Peter

  Theoretical Physics, University of Duisburg

• MEYER Hendrik

  Max-Planck Institute for Polymer Science

• BUSS Volker

  Theoretical Chemistry, University of Duisburg

• TERSTEGEN Frank

  Theoretical Chemistry, University of Zurich

• Entel P

  Theoretical Physics University Of Duisburg

• Buss V

  Theoretical Chemistry University Of Duisburg

• Terstegen F

  Theoretical Chemistry University Of Zurich

• HAFNER Jurgen

  Materials Physics Institute, University of Vienna

• ENTEL Peter

  Theoretische Tieftemperaturphysik, Gerhard-Mercator-Universit at Duisburg

• SUGIHARA Minoru

  Theoretical Physics, University of Duisburg

関連論文

• A Molecular-Dynamics Study of the Rhodopsin Chromophore Using Ultrasoft Pseudopotentials
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