| pubmed-article:8873991 | rdf:type | pubmed:Citation | lld:pubmed |
| pubmed-article:8873991 | lifeskim:mentions | umls-concept:C0022009 | lld:lifeskim |
| pubmed-article:8873991 | lifeskim:mentions | umls-concept:C0033727 | lld:lifeskim |
| pubmed-article:8873991 | lifeskim:mentions | umls-concept:C1547239 | lld:lifeskim |
| pubmed-article:8873991 | lifeskim:mentions | umls-concept:C0596957 | lld:lifeskim |
| pubmed-article:8873991 | lifeskim:mentions | umls-concept:C2603343 | lld:lifeskim |
| pubmed-article:8873991 | lifeskim:mentions | umls-concept:C0243071 | lld:lifeskim |
| pubmed-article:8873991 | lifeskim:mentions | umls-concept:C0018157 | lld:lifeskim |
| pubmed-article:8873991 | lifeskim:mentions | umls-concept:C0071583 | lld:lifeskim |
| pubmed-article:8873991 | pubmed:issue | 3 | lld:pubmed |
| pubmed-article:8873991 | pubmed:dateCreated | 1997-3-11 | lld:pubmed |
| pubmed-article:8873991 | pubmed:abstractText | Proton transfer in biological systems is thought to often proceed through hydrogen-bonded chains of water molecules. The ion channel, gramicidin A (gA), houses within its helical structure just such a chain. Using the density functional theory based ab initio molecular dynamics Car-Parrinello method, the structure and dynamics of proton diffusion through a polyglycine analog of the gA ion channel has been investigated. In the channel, a proton, which is initially present as hydronium (H3O+), rapidly forms a strong hydrogen bond with a nearest neighbor water, yielding a transient H5O2+ complex. As in bulk water, strong hydrogen bonding of this complex to a second neighbor solvation shell is required for proton transfer to occur. Within gA, this second neighbor shell included not only a channel water molecule but also a carbonyl of the channel backbone. The present calculations suggest a transport mechanism in which a priori carbonyl solvation is a requirement for proton transfer. | lld:pubmed |
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| pubmed-article:8873991 | pubmed:language | eng | lld:pubmed |
| pubmed-article:8873991 | pubmed:journal | http://linkedlifedata.com/r... | lld:pubmed |
| pubmed-article:8873991 | pubmed:citationSubset | IM | lld:pubmed |
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| pubmed-article:8873991 | pubmed:status | MEDLINE | lld:pubmed |
| pubmed-article:8873991 | pubmed:month | Sep | lld:pubmed |
| pubmed-article:8873991 | pubmed:issn | 0006-3495 | lld:pubmed |
| pubmed-article:8873991 | pubmed:author | pubmed-author:KleinM LML | lld:pubmed |
| pubmed-article:8873991 | pubmed:author | pubmed-author:LaasonenKK | lld:pubmed |
| pubmed-article:8873991 | pubmed:author | pubmed-author:SagnellaD EDE | lld:pubmed |
| pubmed-article:8873991 | pubmed:issnType | Print | lld:pubmed |
| pubmed-article:8873991 | pubmed:volume | 71 | lld:pubmed |
| pubmed-article:8873991 | pubmed:owner | NLM | lld:pubmed |
| pubmed-article:8873991 | pubmed:authorsComplete | Y | lld:pubmed |
| pubmed-article:8873991 | pubmed:pagination | 1172-8 | lld:pubmed |
| pubmed-article:8873991 | pubmed:dateRevised | 2010-9-13 | lld:pubmed |
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| pubmed-article:8873991 | pubmed:year | 1996 | lld:pubmed |
| pubmed-article:8873991 | pubmed:articleTitle | Ab initio molecular dynamics study of proton transfer in a polyglycine analog of the ion channel gramicidin A. | lld:pubmed |
| pubmed-article:8873991 | pubmed:affiliation | Department of Chemistry, University of Pennsylvania, Philadelphia 19104, USA. | lld:pubmed |
| pubmed-article:8873991 | pubmed:publicationType | Journal Article | lld:pubmed |
| pubmed-article:8873991 | pubmed:publicationType | In Vitro | lld:pubmed |
| pubmed-article:8873991 | pubmed:publicationType | Research Support, U.S. Gov't, P.H.S. | lld:pubmed |
| pubmed-article:8873991 | pubmed:publicationType | Research Support, U.S. Gov't, Non-P.H.S. | lld:pubmed |
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