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    STUDIA PHYSICA - Issue no. 2 / 2004  
         
  Article:   THE ATOMIC MOBILITY IN PROTEIN MAIN CHAINS AND THE RELATIONSHIP TO THERMODYNAMICS OF THE PROTEIN-LIGAND COMPLEX.

Authors:  V.V. MORARIU.
 
       
         
  Abstract:  The series of the atomic mobility in the protein main chains of HIV-1 protease was characterized by the long-range correlation exponent resulting from the slope of the double-log plot of the FFT of the series. We have characterized the protease-substrate complex and protease-drug inhibitors complexes respectively and compared to the various thermodynamics free energy contributions to the overall binding free energy. We found that the weaker the electrostatic contributions to the interaction energy the stronger the correlation of the atomic mobility in the protein main chain and vice versa, the stronger the nonelectrostatic forces the stronger the correlation. This suggests that the correlation property of the crystallographic temperature factor of the protein main chains can be used to predict some of the energies of interaction contributing to the binding free energy.  
         
     
         
         
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