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rdf:type |
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lifeskim:mentions |
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pubmed:issue |
Pt 7
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pubmed:dateCreated |
2006-6-22
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pubmed:abstractText |
An automated computational procedure for fitting a ligand into its electron density with the use of the MMFF94 force field and a Gaussian shape description has been developed. It employs a series of adiabatic optimizations of gradually increasing shape potential. Starting from a set of energy-relaxed ligand conformations, the final results are structures realistically strained to fit the crystallographic data.
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pubmed:language |
eng
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pubmed:journal |
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pubmed:citationSubset |
IM
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pubmed:chemical |
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pubmed:status |
MEDLINE
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pubmed:month |
Jul
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pubmed:issn |
0907-4449
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pubmed:author |
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pubmed:issnType |
Print
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pubmed:volume |
62
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pubmed:owner |
NLM
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pubmed:authorsComplete |
Y
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pubmed:pagination |
741-9
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pubmed:dateRevised |
2007-7-24
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pubmed:meshHeading |
pubmed-meshheading:16790930-Algorithms,
pubmed-meshheading:16790930-Binding Sites,
pubmed-meshheading:16790930-Computer Simulation,
pubmed-meshheading:16790930-Crystallography, X-Ray,
pubmed-meshheading:16790930-Hydrogen Bonding,
pubmed-meshheading:16790930-Ligands,
pubmed-meshheading:16790930-Models, Molecular,
pubmed-meshheading:16790930-Molecular Conformation,
pubmed-meshheading:16790930-Molecular Structure,
pubmed-meshheading:16790930-Protein Binding,
pubmed-meshheading:16790930-Proteins,
pubmed-meshheading:16790930-Structure-Activity Relationship,
pubmed-meshheading:16790930-Thermodynamics
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pubmed:year |
2006
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pubmed:articleTitle |
Automated ligand placement and refinement with a combined force field and shape potential.
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pubmed:affiliation |
OpenEye Scientific Software, 3600 Cerrillos Road, Santa Fe, NM 87507, USA. stan@eyesopen.com
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pubmed:publicationType |
Journal Article,
Comparative Study
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