Background: When accurate models for the divergent evolution of protein sequences are integrated with complementary biological information, such as folded protein structures, anal...
Background: Small molecular cofactors or ligands play a crucial role in the proper functioning of cells. Accurate annotation of their target proteins and binding sites is required...
: A novel procedure for docking ligands in a flexible binding site is presented. It relies on conjugate gradient minimization, during which nonbonded interactions are gradually swi...
Background: Structural variations caused by a wide range of physico-chemical and biological sources directly influence the function of a protein. For enzymatic proteins, the struc...
Drew H. Bryant, Mark Moll, Brian Y. Chen, Viachesl...
We have developed an evolutionary approach for the flexible docking that is now an important component of a rational drug design. This automatic docking tool, referred to as the G...