1. Electrostatic-field and surface-shape similarity for virtual screening and pose prediction

   • Ann E. Cleves
   • Stephen R. Johnson
   • Ajay N. Jain

   OriginalPaper Open access 24 October 2019 Pages: 865 - 886

   

2. Computational methods and tools for binding site recognition between proteins and small molecules: from classical geometrical approaches to modern machine learning strategies

   • Gabriele Macari
   • Daniele Toti
   • Fabio Polticelli

   OriginalPaper 18 October 2019 Pages: 887 - 903

   

3. Application of the 3D-RISM-KH molecular solvation theory for DMSO as solvent

   • Dipankar Roy
   • Andriy Kovalenko

   OriginalPaper 21 October 2019 Pages: 905 - 912

   

4. The role of hydration effects in 5-fluorouridine binding to SOD1: insight from a new 3D-RISM-KH based protocol for including structural water in docking simulations

   • Vijaya Kumar Hinge
   • Nikolay Blinov
   • Andriy Kovalenko

   OriginalPaper 04 November 2019 Pages: 913 - 926

   

5. A computational study of the molecular basis of antibiotic resistance in a DXR mutant

   • Fanny S. Krebs
   • Jérémy Esque
   • Roland H. Stote

   OriginalPaper 26 October 2019 Pages: 927 - 940