Energetics of Protein Thermodynamic Cooperativity: Contributions of Local and Nonlocal Interactions
| dc.creator | Knott, Michael | |
| dc.creator | Kaya, Huseyin | |
| dc.creator | Chan, Hue Sun | |
| dc.date | 2003-06-30 | |
| dc.date.accessioned | 2026-07-07T02:52:07Z | |
| dc.date.available | 2026-07-07T02:52:07Z | |
| dc.description | The respective roles of local and nonlocal interactions in the thermodynamic cooperativity of proteins are investigated using continuum (off-lattice) native-centric Gō-like models with a coarse-grained C$_α$ chain representation. We study a series of models in which the (local) bond- and torsion-angle terms have different strengths relative to the (nonlocal) pairwise contact energy terms. Conformational distributions in these models are sampled by Langevin dynamics. Thermodynamic cooperativity is characterized by the experimental criteria requiring the van't Hoff to calorimetric enthalpy ratio $ΔH_{\rm vH}/ΔH_{\rm cal}\approx 1$ (the calorimetric criterion), as well as a two-state-like variation of the average radius of gyration upon denaturation. We find that both local and nonlocal interactions are critical for thermodynamic cooperativity. Chain models with either much weakened local conformational propensities or much weakened favorable nonlocal interactions are significantly less cooperative than chain models with both strong local propensities and strong favorable nonlocal interactions. These findings are compared with results from a recently proposed lattice model with a local-nonlocal coupling mechanism; their relationship with experimental measurements of protein cooperativity and chain compactness is discussed. | |
| dc.description | 23 pages, 8 postscript figures (will appear in Polymer) | |
| dc.identifier | https://arxiv.org/abs/cond-mat/0307006 | |
| dc.identifier | http://arxiv.org/abs/cond-mat/0307006 | |
| dc.identifier | Polymer 45 (2004) 623-632. | |
| dc.identifier.uri | http://salesiana.dossiersoluciones.com/handle/123456789/21723 | |
| dc.subject | Statistical Mechanics | |
| dc.subject | Soft Condensed Matter | |
| dc.subject | Quantitative Biology | |
| dc.title | Energetics of Protein Thermodynamic Cooperativity: Contributions of Local and Nonlocal Interactions | |
| dc.type | text |