Linked Life Data

19569184

Source:http://linkedlifedata.com/resource/pubmed/id/19569184

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
4
pubmed:dateCreated
2010-2-3
pubmed:abstractText
The analytic energy gradients for the combined fragment molecular orbital and polarizable continuum model (FMO/PCM) method are derived and implemented. Applications of FMO/PCM geometry optimization to polyalanine show that the structures obtained with the FMO/PCM method are very close to those obtained with the corresponding full ab initio PCM methods. FMO/PCM (RHF/6-31G* level) is used to optimize the solution structure of the 304-atom Trp-cage miniprotein and the result is in agreement with NMR experiments. The key factors determining the relative stability of the alpha-helix, beta-turn and the extended form in solution are elucidated for polyalanine.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Mar
pubmed:issn
1096-987X
pubmed:author
pubmed:copyrightInfo
(c) 2009 Wiley Periodicals, Inc.
pubmed:issnType
Electronic
pubmed:volume
31
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
778-90
pubmed:meshHeading
pubmed:year
2010
pubmed:articleTitle
Energy gradients in combined fragment molecular orbital and polarizable continuum model (FMO/PCM) calculation.
pubmed:affiliation
Department of Chemistry, University of Nebraska-Lincoln, Lincoln, Nebraska 68588, USA. hli4@unl.edu
pubmed:publicationType
Journal Article, Research Support, U.S. Gov't, Non-P.H.S., Research Support, Non-U.S. Gov't