Absolute free energies of binding of peptide analogs to the HIV-1 protease from molecular dynamics simulations - Bartels, Christian; Widmer, Armin; Ehrhardt, Claus (Journal of computational chemistry, 2005)
Keywords: Algorithms; Chemical bonds; Computer Simulation; Crystallography, X-Ray; free energies; HIV; HIV Protease - chemistry; HIV-1 protease; Human immunodeficiency virus; Models, Molecular; molecular dynamics; peptide analogs; Peptides; Peptides - chemistry; Proteases; Protein Binding; Protein Conformation; Reaction kinetics; Simulation; Thermodynamics