Ligand-K $^{\ast }$ Sequence Elimination: A Novel Algorithm for Ensemble-Based Redesign of Receptor-Ligand Binding

K* is rotamerically ensemble-based approach to compute the binding constant. However, its time-consuming feature limited its application. We present a novel algorithm that not only computes the partition function efficiently, but also avoids the exponential growth of execution time by iteratively pruning the sequence space until the sequence with highest affinity is identified.