Correspondence-free alignment

On the functional significance of electron density protein structure alignments

Linear scaling approaches to Quantum Macromolecular Similarity: Evaluating the similarity function

Desenvolupament computacional de la semblança molecular quàntica

Starting with the electron probability function and its mathematical constraints, Atomic Shell Approximation (ASA) densities are developed, and algorithms for maximizing similarity between molecular densities are presented. Further, algorithms for similarity among Bader atoms are covered, and a definition of similarity for crystalline structures related to softness in superconductivity is introduced.

Toward a global maximization of the molecular similarity function: Superposition of two molecules

Quantum Molecular Similarity Measures (QMSM) and the Atomic Shell Approximation (ASA)

Algorisme d'optimització global de les mesures de semblança quàntica molecular