화학공학소재연구정보센터
Biochemical and Biophysical Research Communications, Vol.268, No.2, 384-389, 2000
Computational design of new cyclic urea inhibitors for improved binding of HIV-1 aspartic protease
We report in this paper the design, by means of computational techniques, of new cyclic urea inhibitors of the HIV aspartic protease, The relationship between the complexation energies of the enzyme with known inhibitors and the experimentally determined log K-i have been studied and used to predict inhibition constants for new inhibitors.