Solvent cage spectroscopy
نویسندگان
چکیده
منابع مشابه
Single-molecule spectroscopy of protein folding in a chaperonin cage.
Molecular chaperones are known to be essential for avoiding protein aggregation in vivo, but it is still unclear how they affect protein folding mechanisms. We use single-molecule Förster resonance energy transfer to follow the folding of a protein inside the GroEL/GroES chaperonin cavity over a time range from milliseconds to hours. Our results show that confinement in the chaperonin decelerat...
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متن کاملSampling the multiple folding mechanisms of Trp-cage in explicit solvent.
We investigate the kinetic pathways of folding and unfolding of the designed miniprotein Trp- cage in explicit solvent. Straightforward molecular dynamics and replica exchange methods both have severe convergence problems, whereas transition path sampling allows us to sample unbiased dynamical pathways between folded and unfolded states and leads to deeper understanding of the mechanisms of (un...
متن کاملSampling the equilibrium kinetic network of Trp-cage in explicit solvent.
We employed the single replica multiple state transition interface sampling (MSTIS) approach to sample the kinetic (un)folding network of Trp-cage mini-protein in explicit water. Cluster analysis yielded 14 important metastable states in the network. The MSTIS simulation thus resulted in a full 14 × 14 rate matrix. Analysis of the kinetic rate matrix indicates the presence of a near native inte...
متن کاملComputational Analysis of Solvent Effects in NMR Spectroscopy.
Solvent modeling became a standard part of first principles computations of molecular properties. However, a universal solvent approach is particularly difficult for the nuclear magnetic resonance (NMR) shielding and spin-spin coupling constants that in part result from collective delocalized properties of the solute and the environment. In this work, bulk and specific solvent effects are discu...
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ژورنال
عنوان ژورنال: Pure and Applied Chemistry
سال: 1993
ISSN: 1365-3075,0033-4545
DOI: 10.1351/pac199365081641