Linked Life Data

9570088

Source:http://linkedlifedata.com/resource/pubmed/id/9570088

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
1
pubmed:dateCreated
1998-7-10
pubmed:abstractText
A simple and fast method to calculate charge distributions in organic molecules is presented. The method is based on charge shifts within the saturated sigma-system, driven by orbital electronegativities, coupled to a modified Hückel treatment of the unsaturated pi-systems. Experimental molecular dipole moments of a set of 119 molecules are reproduced with a root mean square deviation of 0.36 Debye units. Furthermore, the obtained charge distribution is used to describe hydration free energies in terms of hydrogen-bonding donor and acceptor strengths of polar groups. Least square fitting to experimental data of 281 compounds leads to values for these strengths with accuracy limits of +/- 4.3% and +/- 2.5%, respectively. Properly normalized values are taken to parametrize the hydrogen bonding terms in our MAB force field. The method is sufficiently fast to be used in the preparatory phase of interactive force-field calculations.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Jan
pubmed:issn
0920-654X
pubmed:author
pubmed:issnType
Print
pubmed:volume
12
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
37-51
pubmed:dateRevised
2008-11-21
pubmed:meshHeading
pubmed:year
1998
pubmed:articleTitle
Charge distribution from a simple molecular orbital type calculation and non-bonding interaction terms in the force field MAB.
pubmed:affiliation
F. Hoffmann-La Roche AG, Basel, Switzerland.
pubmed:publicationType
Journal Article