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Microsolvation within the Systematic Molecular Fragmentation by Annihilation Approach

Kobayashi, Rika; Amos, Roger; Collins, Michael

Description

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...[Show more]

dc.contributor.authorKobayashi, Rika
dc.contributor.authorAmos, Roger
dc.contributor.authorCollins, Michael
dc.date.accessioned2020-12-20T20:57:18Z
dc.date.available2020-12-20T20:57:18Z
dc.identifier.issn1089-5639
dc.identifier.urihttp://hdl.handle.net/1885/218225
dc.description.abstractWe 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
dc.format.mimetypeapplication/pdf
dc.language.isoen_AU
dc.publisherAmerican Chemical Society
dc.sourceJournal of Physical Chemistry A
dc.titleMicrosolvation within the Systematic Molecular Fragmentation by Annihilation Approach
dc.typeJournal article
local.description.notesImported from ARIES
local.identifier.citationvolume121
dc.date.issued2017
local.identifier.absfor110101 - Medical Biochemistry: Amino Acids and Metabolites
local.identifier.ariespublicationa383154xPUB6447
local.type.statusPublished Version
local.contributor.affiliationKobayashi, Rika, Administrative Portfolio, ANU
local.contributor.affiliationAmos, Roger, Administrative Portfolio, ANU
local.contributor.affiliationCollins, Michael, College of Science, ANU
local.bibliographicCitation.issue1
local.bibliographicCitation.startpage334
local.bibliographicCitation.lastpage341
local.identifier.doi10.1021/acs.jpca.6b10919
dc.date.updated2020-11-23T10:49:20Z
local.identifier.scopusID2-s2.0-85020210120
local.identifier.thomsonID000392035800036
CollectionsANU Research Publications

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