2011
DOI: 10.1021/jp200790h
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Abstract: Using a combination of experimental techniques (circular dichroism, differential scanning calorimetry, and NMR) and molecular dynamics simulations, we performed an extensive study of denaturation of the Trp-cage miniprotein by urea and guanidinium. The experiments, despite their different sensitivities to various aspects of the denaturation process, consistently point to simple, two-state unfolding process. Microsecond molecular dynamics simulations with a femtosecond time resolution allow us to unravel the de… Show more

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Cited by 61 publications
(79 citation statements)
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References 65 publications
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“…Populations between clusters 1 and 3 are similar with a negligible difference in stability. The presence of two near-native conformations at ε=80 agrees with previous simulations of trp-cage in both explicit 8286 and implicit 87,88 solvents. Most of those simulations show a second minimum within 2.5 Å RMSD of the native state.…”
Section: Resultssupporting
confidence: 89%
“…Populations between clusters 1 and 3 are similar with a negligible difference in stability. The presence of two near-native conformations at ε=80 agrees with previous simulations of trp-cage in both explicit 8286 and implicit 87,88 solvents. Most of those simulations show a second minimum within 2.5 Å RMSD of the native state.…”
Section: Resultssupporting
confidence: 89%
“…17 This property along with its convenient size and a folding time of only a few µs 20 has made trp-cage a widely used model system for protein folding simulations. [21][22][23][24][25][26][27][28][29][30][31] Its small size and fast folding also indicate that the native free-energy minimum is shallow, which in turn suggests that trp-cage might be sensitive to macromolecular crowding.…”
Section: Introductionmentioning
confidence: 99%
“…Kinetic investigations into TC5b’s folding reveal ultrafast folding characteristics – despite its high relative contact order – with refolding rate constants on the order of about 4 per microsecond or even below [24], [25]. Moreover, CD and fluorescence spectroscopy experiments demonstrate that folding of TC5b is largely cooperative following a transition of two structurally discrete and hence experimentally accessible states [9], [26].…”
Section: Introductionmentioning
confidence: 99%