title: Microsolvation within the Systematic Molecular Fragmentation by Annihilation Approach.
abstract: We have applied the systematic molecular fragmentation by annihilation (SMFA) fragmentation technique to glycine and DNA base pairs in water clusters, systems for which explicit solvation is believed to be important. The SMFA method was found to be capable of describing the structures, especially in handling the complexity of hydrogen bonding, with energies produced being comparable with those from full molecule results. Thus, the ability to break down large calculations into a manageable time without loss of accuracy shows promise for application to real biological systems for which these effects are relevant.
authors.affiliation: International Centre for Quantum and Molecular Structure, College of Sciences, Shanghai University , Shanghai 200444, China.|Australian National University , Leonard Huxley Bldg 56, Mills Road, Canberra, ACT 2601, Australia.
authors.forename: Rika
authors.identifier: http://orcid.org/0000-0002-0672-833X
authors.initials: R
authors.lastname: Kobayashi
authors.affiliation: Australian National University , Leonard Huxley Bldg 56, Mills Road, Canberra, ACT 2601, Australia.
authors.forename: Roger
authors.initials: R
authors.lastname: Amos
authors.affiliation: Research School of Chemistry, Australian National University , Canberra, ACT 2601, Australia.
authors.forename: Michael A
authors.initials: MA
authors.lastname: Collins