1. QSAR with experimental and predictive distributions: an information theoretic approach for assessing model quality

   • David J. Wood
   • Lars Carlsson
   • Jonna Stålring

   OriginalPaper Open access 16 March 2013 Pages: 203 - 219

   

2. Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments

   • G. Madhavi Sastry
   • Matvey Adzhigirey
   • Woody Sherman

   OriginalPaper 12 April 2013 Pages: 221 - 234

   

3. Effects of histidine protonation and rotameric states on virtual screening of M. tuberculosis RmlC

   • Meekyum Olivia Kim
   • Sara E. Nichols
   • J. Andrew McCammon

   OriginalPaper Open access 12 April 2013 Pages: 235 - 246

   

4. A quantum mechanics/molecular mechanics study on the hydrolysis mechanism of New Delhi metallo-β-lactamase-1

   • Kongkai Zhu
   • Junyan Lu
   • Cheng Luo

   OriginalPaper 02 March 2013 Pages: 247 - 256

   

5. Density functional and molecular docking studies towards investigating the role of single-wall carbon nanotubes as nanocarrier for loading and delivery of pyrazinamide antitubercular drug onto pncA protein

   • Nabanita Saikia
   • Sanchaita Rajkhowa
   • Ramesh C. Deka

   OriginalPaper 15 February 2013 Pages: 257 - 276

   

6. 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 receptor

   • Marcus Malo
   • Ronnie Persson
   • Lars Brive

   OriginalPaper Open access 04 April 2013 Pages: 277 - 291

   

7. Erratum to: Close intramolecular sulfur–oxygen contacts: modified force field parameters for improved conformation generation

   • Dmitry Lupyan
   • Yuriy A. Abramov
   • Woody Sherman

   Erratum 19 March 2013 Pages: 293 - 293