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Journal of Computer-Aided Molecular Design|November 2, 2011
Conformational studies of immunodominant myelin basic protein 1-11 analogues using NMR and molecular modelingDespina Laimou, Eliada Lazoura, Anastassios N Troganis, et al.Journal of Computer-Aided Molecular Design|October 5, 2011
Binding of novel fullerene inhibitors to HIV-1 protease: insight through molecular dynamics and molecular mechanics Poisson-Boltzmann surface area calculationsHaralambos Tzoupis, Georgios Leonis, Serdar Durdagi, et al.Journal of Computer-Aided Molecular Design|October 11, 2011
Discovery of novel human acrosin inhibitors by virtual screeningXuefei Liu, Guoqiang Dong, Jue Zhang, et al.Journal of Computer-Aided Molecular Design|September 8, 2011
Conformational analysis of the ΜΒΡ83-99 (Phe91) and ΜΒΡ83-99 (Tyr91) peptide analogues and study of their interactions with the HLA-DR2 and human TCR receptors by using molecular dynamicsC Potamitis, M-T Matsoukas, T Tselios, et al.Journal of Computer-Aided Molecular Design|September 17, 2011
De novo design by pharmacophore-based searches in fragment spacesTobias Lippert, Tanja Schulz-Gasch, Olivier Roche, et al.Journal of Computer-Aided Molecular Design|July 26, 2011
Molecular docking and 3D-quantitative structure activity relationship analyses of peptidyl vinyl sulfones: Plasmodium Falciparum cysteine proteases inhibitorsCátia Teixeira, José R B Gomes, Thierry Couesnon, et al.Journal of Computer-Aided Molecular Design|February 23, 2012
Prediction of SAMPL3 host-guest affinities with the binding energy distribution analysis method (BEDAM)Emilio Gallicchio, Ronald M LevyJournal of Computer-Aided Molecular Design|January 19, 2012
Drug design for ever, from hype to hopeG Seddon, V Lounnas, R McGuire, et al.Journal of Computer-Aided Molecular Design|January 17, 2012
Computational fragment-based screening using RosettaLigand: the SAMPL3 challengeAshutosh Kumar, Kam Y J ZhangJournal of Computer-Aided Molecular Design|January 11, 2012
Are predefined decoy sets of ligand poses able to quantify scoring function accuracy?Oliver Korb, Tim Ten Brink, Fredrick Robin Devadoss Victor Paul Raj, et al.Pageof 265