Abstract: Computational methods to calculate binding affinity in protein-ligand interaction are of immense interest because of obvious practical applications in structure-based drug design. Scoring functions…
State College, PA — June 18, 2003 — QuantumBio Inc., pioneering a next generation of Computer-Assisted Molecular Modeling (CAMM) and Computer-Assisted Drug Design (CADD) tools…
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.…
Abstract: A novel method is proposed in which combined energy restraints derived from linear-scaling semiempirical quantum mechanical (QM) calculations and X-ray diffraction data are combined…
Abstract: We present a detailed analysis of the performance of the semiempirical divide and conquer method as compared with standard semiempirical MO calculations. The influence…
Abstract: We present a new energy decomposition scheme, which decomposes interaction energies into electrostatic, polarization, and charge transfer contributions. The method is founded on the…
