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Quantum descriptors for biological macromolecules from linear-scaling electronic structure methods
2004
Proteins: Structure, Function, and Bioinformatics
The characterization of electrostatic and chemical properties at the surface of biological macromolecules is of interest in elucidating the fundamental biological structure-function relationships as well as in problems of rational drug design. This paper presents a set of macromolecular quantum descriptors for the characterization of biological macromolecules in solution that can be obtained with modest computational cost from linear-scaling semi-empirical quantum/solvation methods. The
doi:10.1002/prot.20171
pmid:15281126
fatcat:a2ks6jai2zeqtji76zsuhuyzpq