Abstract: Quantum mechanical semiempirical comparative binding energy analysis calculations have been carried out for a series of protein kinase B (PKB) inhibitors derived from fragment-…
Abstract: A scheme to decompose the intermolecular interaction energy of a series of complexes at the semiempirical (SE) level has been developed and validated. The…
Abstract: Pairwise decomposition of the interaction energy between molecules is shown to be a powerful tool that can increase our understanding of macromolecular recognition processes.…
