Calculated and experimental low-energy conformations of cyclic urea HIV protease inhibitors

…, GV De Lucca, CH Chang, RF Kaltenbach…

文献索引：Hodge, C. Nicholas; Lam, Patrick Y. S.; Eyermann, Charles J.; Jadhav, Prabhakar K.; Ru; Fernandez, Christina H.; De Lucca, George V.; Chang, Chong-Hwan; Kaltenbach III, Robert F.; Holler, Edward R.; Woerner, Francis; Daneker, Wayne F.; Emmett, George; Calabrese, Joseph C.; Aldrich, Paul E. Journal of the American Chemical Society, 1998 , vol. 120, # 19 p. 4570 - 4581

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被引用次数: 43

摘要

One important factor influencing the affinity of a flexible ligand for a receptor is the internal strain energy required to attain the bound conformation. Calculation of fully equilibrated ensembles of bound and free ligand and receptor conformations are computationally not possible for most systems of biological interest; therefore, the qualitative evaluation of a novel structure as a potential high-affinity ligand for a given receptor can benefit from ...