6533b831fe1ef96bd12990b0
RESEARCH PRODUCT
New set of 2D/3D thermodynamic indices for proteins. A formalism based on "Molten Globule" theory
Marrero-ponce YovaniMarrero-ponce YovaniC.m. Sotomayor-torresY. GarcíaB. Ruiz-blanco Yassersubject
Quantitative structure–activity relationshipComputer sciencePhysics and Astronomy(all)Protein structure predictionMolten globuleFolding degreeFormalism (philosophy of mathematics)Protein indicesProtein structureFPIDocking (molecular)Protein stabilityPhysical chemistryBiological systemStatistical potentialMacromoleculeProtein folding descriptordescription
Abstract We define eight new macromolecular indices, and several related descriptors for proteins. The coarse grained methodology used for its deduction ensures its fast execution and becomes a powerful potential tool to explore large databases of protein structures. The indices are intended for stability studies, predicting Φ -values, predicting folding rate constants, protein QSAR/QSPR as well as protein alignment studies. Also, these indices could be used as scoring function in protein-protein docking or 3D protein structure prediction algorithms and any others applications which need a numerical code for proteins and/or residues from 2D or 3D format.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2010-01-01 |