Papers+Conferences

2012
Ngan CH, Bohnuud T, Mottarella SE, Beglov D, Villar EA, Hall DR, Kozakov D, Vajda S.  2012.  FTMAP: extended protein mapping with user-selected probe molecules. Nucleic Acids Research. 40(W1):W271-W275. Download: PDF (1.33 MB)
Ngan CH, Hall DR, Zerbe B, Grove LE, Kozakov D, Vajda S.  2012.  FTSite: high accuracy detection of ligand binding sites on unbound protein structures. Bioinformatics. 28(2):286-287. Download: PDF (268.3 KB)
Hall DR, Ngan CH, Zerbe B, Kozakov D, Vajda S.  2012.  Hot Spot Analysis for Driving the Development of Hits into Leads in Fragment-Based Drug Discovery. Journal of Chemical Information and Modeling. 52(1):199-209. Download: PDF (1.92 MB)
2011
Hall DR, Grove LE, Yueh C, Ngan CH, Kozakov D, Vajda S.  2011.  Robust Identification of Binding Hot Spots Using Continuum Electrostatics: Application to Hen Egg-White Lysozyme. Journal of the American Chemical Society. 133(51):20668-20671. Download: PDF (3.55 MB)
2010
Chuang G-Y, Mehra-Chaudhary R, Ngan CH, Zerbe B, Kozakov D, Vajda S, Beamer LJ.  2010.  Domain motion and inter-domain hot spots in a multi-domain enzyme. Protein Science.  Download: PDF (403.54 KB)
2009
Ngan CH, Beglov D, Rudnitskaya AN, Kozakov D, Waxman DJ, Vajda S.  2009.  The Structural Basis of Pregnane X Receptor Binding Promiscuity. Biochemistry. 48(48):11572-11581. Download: PDF (3.14 MB)
Beglov D, Brenke R, Chuang G-Y, Hall DR, Landon MR, Ngan CH, Shen Y, Thiel SC, Zerbe B, Kozakov D et al..  2009.  Identification of Druggable Hot Spots on Proteins and in Protein Protein Interfaces. Computational Protein-Protein Interactions.
2008
Landon MR, Amaro RE, Baron R, Ngan CH, Ozonoff D, McCammon AJ, Vajda S.  2008.  Novel Druggable Hot Spots in Avian Influenza Neuraminidase H5N1 Revealed by Computational Solvent Mapping of a Reduced and Representative Receptor Ensemble. Chemical Biology & Drug Design. 71(2):106-116. Download: PDF (845.42 KB)