Energy Surface of Protein Molecule in the Conformational Phase Space

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概要

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• Conformational energies of a small protein, BPTI, were computed in thephase space of dihedral angles, cfis and</'s. Total energy contours were obtained ona two dimensional subsr>ace (i.e., a r>lane) of the Icl r>hase snace, r>Rotting thetotal energies after minimizins with rest>ect to side chain freedom, xs. The con.tours on the ener:>' surface are smooth and of ellipsoidal shape having one lowestminimum in the middle. A good correlation, 0.99, was found between -lc/?,- . andAcfi, along the long axis of the ellipsoid in the pcp phase space. The conformationalentropy originated from side chain freedoms could be estimated by harmonicapproximation about the energy minima. The results show that a smooth energysurface does exist in the cfic/t phase space, allowing an internal motion of themolecule.

• 社団法人日本物理学会の論文
• 1981-01-15

著者

• Ooi Tatsuo

  Institute For Chemical Research Kyoto University

• Nishikawa Ken

  Institute For Chemical Research Kyoto University

• Ooi Tatsuo

  Institute for Chemical Research,Kyoto University

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