: The prediction of the binding free energy between a ligand and a protein is an important component in the virtual screening and lead optimization of ligands for drug discovery. T...
Background: Protein structure prediction and computational protein design require efficient yet sufficiently accurate descriptions of aqueous solvent. We continue to evaluate the ...
Marcel Schmidt am Busch, Anne Lopes, Najette Amara...
Background: Predicting which molecules can bind to a given binding site of a protein with known 3D structure is important to decipher the protein function, and useful in drug desi...
Background: Currently, the PDB contains approximately 29,000 protein structures comprising over 70,000 experimentally determined three-dimensional structures of over 5,000 differe...
Elke Michalsky, Mathias Dunkel, Andrean Goede, Rob...
: Docking is one of the most commonly used techniques in drug design. It is used for both identifying correct poses of a ligand in the binding site of a protein as well as for the ...
Dariusz Plewczynski, Michal Lazniewski, Rafal Augu...