Microsolvation within the Systematic Molecular Fragmentation by Annihilation Approach

Rika Kobayashi*, Roger Amos, Michael A. Collins

*Corresponding author for this work

    Research output: Contribution to journalArticlepeer-review

    16 Citations (Scopus)

    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.

    Original languageEnglish
    Pages (from-to)334-341
    Number of pages8
    JournalJournal of Physical Chemistry A
    Volume121
    Issue number1
    DOIs
    Publication statusPublished - 12 Jan 2017

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