Some computational aspects of theoretical anti-HIV drug design.
The three computational methods, the free energy perturbation (FEP), free energy derivative (FED) and continuum solvent molecular dynamics post analysis methods are presented. Application of the FEP method to improve binding properties of the aspartic protease JG-365 inhibitor has been demonstrated.
Cieplak
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Department of Chemistry, University of Warsaw, 1 Pasteur Str., 02-093 Warsaw, Poland.
D019380:Anti-HIV Agents / Q000138:chemical synthesis / Q000737:chemistry*; D016282:Aspartic Acid Endopeptidases / Q000037:antagonists & inhibitors*; D015195:Drug Design; D011480:Protease Inhibitors / Q000737:chemistry*; D013816:Thermodynamics
D019380:Anti-HIV Agents; D011480:Protease Inhibitors; D016282:Aspartic Acid Endopeptidases