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On The Frontier Bond Location In The QM/MM Description Of Peptides And Proteins

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dc.contributor.authorLoos, Pierre-Francois
dc.contributor.authorAssfeld, Xavier
dc.coverage.spatialCorfu Greece
dc.date.accessioned2015-12-10T22:22:10Z
dc.date.createdSeptember 25-30 2007
dc.date.issued2007
dc.date.updated2016-02-24T10:36:41Z
dc.description.abstractWe propose to consider two different Quantum Mechanics/Molecular Mechanics partitions of peptides. Not only the usual Cα-C β bond is considered as the frontier but also the less common C-N and N-C peptide bonds are investigated as putative QM/MM boundar
dc.identifier.isbn9780735404779
dc.identifier.urihttp://hdl.handle.net/1885/52547
dc.publisherAmerican Institute of Physics (AIP)
dc.relation.ispartofseriesInternational Conference on Computational Methods in Science and Engineering (ICCMSE 2007)
dc.sourceCOMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING: Theory and Computation: Old Problems and New Challenges. International Conference on Computational Methods in Science and Engineering 2007: Vol 1
dc.source.urihttp://scitation.aip.org/proceedings/confproceed/963.jsp
dc.subjectKeywords: Enzyme; Hybrid method; Peptides; Protein; QM/MM
dc.titleOn The Frontier Bond Location In The QM/MM Description Of Peptides And Proteins
dc.typeConference paper
local.bibliographicCitation.lastpage315
local.bibliographicCitation.startpage308
local.contributor.affiliationLoos, Pierre-Francois, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationAssfeld, Xavier, Nancy-Universite
local.contributor.authoruidLoos, Pierre-Francois, u4622940
local.description.embargo2037-12-31
local.description.notesImported from ARIES
local.description.refereedYes
local.identifier.absfor030406 - Proteins and Peptides
local.identifier.ariespublicationu4133361xPUB249
local.identifier.doi10.1063/1.2827014
local.identifier.scopusID2-s2.0-55949100460
local.type.statusPublished Version

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