CherryPicker: An Algorithm for the Automated Parametrization of Large Biomolecules for Molecular Simulation

Welsh, Ivan; Allison, Jane

dc.contributor.author	Welsh, Ivan	en
dc.contributor.author	Allison, Jane	en
dc.date.accessioned	2020-02-11T02:53:57Z	en
dc.date.issued	2019-06-05	en
dc.identifier.citation	Frontiers in Chemistry 7:10 pages Article number 400 05 Jun 2019	en
dc.identifier.issn	2296-2646	en
dc.identifier.uri	http://hdl.handle.net/2292/49850	en
dc.language	English	en
dc.publisher	FRONTIERS MEDIA SA	en
dc.relation.ispartofseries	FRONTIERS IN CHEMISTRY	en
dc.rights	Items in ResearchSpace are protected by copyright, with all rights reserved, unless otherwise indicated. Previously published items are made available in accordance with the copyright policy of the publisher.	en
dc.rights.uri	https://researchspace.auckland.ac.nz/docs/uoa-docs/rights.htm	en
dc.rights.uri	https://creativecommons.org/licenses/by/4.0/	en
dc.subject	Science & Technology	en
dc.subject	Physical Sciences	en
dc.subject	Chemistry, Multidisciplinary	en
dc.subject	Chemistry	en
dc.subject	automated parametrization	en
dc.subject	fragment matching	en
dc.subject	biomolecules	en
dc.subject	molecular dynamics	en
dc.subject	graph theory	en
dc.subject	GROMOS force field	en
dc.subject	POTENTIAL-DERIVED CHARGES	en
dc.subject	FORCE-FIELD	en
dc.subject	CONFORMATIONAL DEPENDENCE	en
dc.subject	NUCLEIC-ACIDS	en
dc.subject	PROTEINS	en
dc.subject	PHASE	en
dc.subject	OPTIMIZATION	en
dc.subject	HYDRATION	en
dc.subject	DYNAMICS	en
dc.subject	SERVER	en
dc.title	CherryPicker: An Algorithm for the Automated Parametrization of Large Biomolecules for Molecular Simulation	en
dc.type	Journal Article	en
dc.identifier.doi	10.3389/fchem.2019.00400	en
pubs.volume	7	en
dc.rights.holder	Copyright: The authors	en
pubs.author-url	http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000470108300001&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=6e41486220adb198d0efde5a3b153e7d	en
pubs.publication-status	Published	en
dc.rights.accessrights	http://purl.org/eprint/accessRights/OpenAccess	en
pubs.subtype	Article	en
pubs.subtype	Journal	en
pubs.elements-id	775668	en
pubs.org-id	Science	en
pubs.org-id	Biological Sciences	en
pubs.number	ARTN 400	en