| Comparing bound and unbound protein structures using energy calculation and rotamer statistics. | |
| | |
MedLine Citation:
|
PMID: 12542419 Owner: NLM Status: MEDLINE |
Abstract/OtherAbstract:
|
Protein data in the PDB covers only a snapshot of a protein structure. For flexible docking conformational changes need to be considered. Rotamer statistics provide the likelihood for side chain conformations, and further comparison of bound and unbound state yields differences in preferred positions. Furthermore, we do a full sampling of selected chi angles and apply the AMBER force field. Conformation of energy minima complies with the rotamer statistics. Both types of information target the reduction of search space for enumerative docking algorithms and provide parameters for elastic docking. |
| | |
Authors:
|
Kerstin Koch; Frank Zöllner; Steffen Neumann; Franz Kummert; Gerhard Sagerer |
Related Documents
:
|
11672319 - Torsional control of epoxidation stereoselectivity in 1,2-dihydronaphthalenes. transiti... 11754349 - Modeling of the structure in aqueous solution of the exopolysaccharide produced by lact... 10822609 - Structure-based prediction of the conductance properties of ion channels. 19931859 - Broadening the polyethylene molecular weight distribution by controlling the hydrogen c... 17963229 - Improved efficiency of focal point conformational analysis with truncated correlation c... 20851219 - Modelling proteins: conformational sampling and reconstruction of folding kinetics. 20029289 - "mission zero" with smart pumps. 19045449 - Random parameter-switching synthesis of a class of hyperbolic attractors. 22492339 - Pilot study for quantifying driving characteristics during power wheelchair soccer. |
Publication Detail:
|
Type: Comparative Study; Journal Article; Research Support, Non-U.S. Gov't |
Journal Detail:
|
Title: In silico biology Volume: 2 ISSN: 1386-6338 ISO Abbreviation: In Silico Biol. (Gedrukt) Publication Date: 2002 |
Date Detail:
|
Created Date: 2003-01-28 Completed Date: 2003-07-17 Revised Date: 2006-11-15 |
Medline Journal Info:
|
Nlm Unique ID: 9815902 Medline TA: In Silico Biol Country: Netherlands |
Other Details:
|
Languages: eng Pagination: 351-68 Citation Subset: IM |
Affiliation:
|
Technische Fakultät, AG Angewandte Informatik, Universität Bielefeld, Postfach 100131, 33501 Bielefeld, Germany. kerstin@techfak.uni-bielefeld.de |
Export Citation:
|
APA/MLA Format Download EndNote Download BibTex |
| MeSH Terms | |
Descriptor/Qualifier:
|
Databases, Protein Protein Binding Protein Conformation Proteins / chemistry*, metabolism |
| Chemical | |
Reg. No./Substance:
|
0/Proteins |
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
Previous Document: A hypergraph-based method for unification of existing protein structure- and sequence-families.
Next Document: Prediction and uncertainty in the analysis of gene expression profiles.