Computational Drug Design Accommodating Receptor Flexibility:  The Relaxed Complex Scheme

A novel computational methodology for drug design that accommodates receptor flexibility is described. This “relaxed-complex” method recognizes that ligand may bind to conformations that occur only rarely in the dynamics of the receptor. We have shown that the ligand−enzyme binding modes are very se...

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Veröffentlicht in:	Journal of the American Chemical Society 2002-05, Vol.124 (20), p.5632-5633
Hauptverfasser:	Lin, Jung-Hsin, Perryman, Alexander L, Schames, Julie R, McCammon, J. Andrew
Format:	Artikel
Sprache:	eng
Schlagworte:	Algorithms Biological and medical sciences Computer Simulation Drug Design General pharmacology Ligands Medical sciences Models, Molecular Pharmacokinetics. Pharmacogenetics. Drug-receptor interactions Pharmacology. Drug treatments Protein Conformation Receptors, Drug - chemistry Tacrolimus Binding Proteins - chemistry Thermodynamics
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