Evaluation of Surface Complementarity, Hydrogen bonding, and Electrostatic interaction in molecular Recognition (ESCHER) is a new docking procedure consisting of three modules that work in series. The first module evaluates the geometric complementarity and produces a set of rough solutions for the docking problem. The second module identifies molecular collisions within those solutions, and th...

For any function f from R to R, one can define a corresponding function on the space of n × n (block-diagonal) real symmetric matrices by applying f to the eigenvalues of the spectral decomposition. We show that this matrix-valued function inherits from f the properties of continuity, (local) Lipschitz continuity, directional differentiability, Fréchet differentiability, continuous differentiab...

The strict feasibility plays an important role in the development of theory and algorithms of complementarity problems. In this paper, we establish suucient conditions to ensure the strict feasibility of a nonlinear complemen-tarity problem. Our analytical method, based on a newly introduced concept of-antifeasible sequence, can be viewed as a uniied approach in proving the existence of a stric...