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Journal of Computer-Aided Molecular Design|July 11, 2013
Computational identification of epitopes in the glycoproteins of novel bunyavirus (SFTS virus) recognized by a human monoclonal antibody (MAb 4-5)Wenshuai Zhang, Xiaoyan Zeng, Li Zhang, et al.Journal of Computer-Aided Molecular Design|January 9, 2013
Activity cliffs in PubChem confirmatory bioassays taking inactive compounds into accountYe Hu, Gerald M Maggiora, Jürgen BajorathJournal of Computer-Aided Molecular Design|December 15, 2012
New insights from molecular dynamic simulation studies of the multiple binding modes of a ligand with G-quadruplex DNAJin-Qiang Hou, Shuo-Bin Chen, Jia-Heng Tan, et al.Journal of Computer-Aided Molecular Design|December 15, 2012
A novel view of modelling interactions between synthetic and biological polymers via dockingVladimir B Tsvetkov, Alexander V SerbinJournal of Computer-Aided Molecular Design|December 15, 2012
Engineering strategy to improve peptide analogs: from structure-based computational design to tumor homingDavid Zanuy, Francisco J Sayago, Guillem Revilla-López, et al.Journal of Computer-Aided Molecular Design|December 28, 2012
A consistent description of HYdrogen bond and DEhydration energies in protein-ligand complexes: methods behind the HYDE scoring functionNadine Schneider, Gudrun Lange, Sally Hindle, et al.Journal of Computer-Aided Molecular Design|April 6, 2012
Prediction of trypsin/molecular fragment binding affinities by free energy decomposition and empirical scoresMark L Benson, John C Faver, Melek N Ucisik, et al.Journal of Computer-Aided Molecular Design|February 22, 2012
Thermodynamic integration to predict host-guest binding affinitiesMorgan Lawrenz, Jeff Wereszczynski, Juan Manuel Ortiz-Sánchez, et al.Journal of Computer-Aided Molecular Design|November 27, 2012
Modeling the evolution of drug resistance in malariaDavid Hecht, Gary B FogelJournal of Computer-Aided Molecular Design|April 5, 2013
Development of 7TM receptor-ligand complex models using ligand-biased, semi-empirical helix-bundle repacking in torsion space: application to the agonist interaction of the human dopamine D2 receptorMarcus Malo, Ronnie Persson, Peder Svensson, et al.Pageof 263