Macromolecules

Engineered nanoparticles (NPs) are materials with unique properties that originate from having at least one spatial dimension less than 100 nm. NPs are incorporated into manufactured products and have various applications in daily life including personal care products, textiles,…

Recent advances in linear-scaling algorithms for electronic structure methods and continuum solvation models have opened a door for applications to solution-phase biological macromolecules. In this thesis, a new set of macromolecular quantum descriptors derived from the linear-s…