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- W1998978026 abstract "Fast folding techniques use optical spectroscopic tools to monitor protein folding or unfolding dynamics after a fast triggering such as the laser induced temperature jump. These techniques have greatly improved time resolution of experiments and provide new opportunities for comparison between theory and simulations. However, the direct comparison is still difficult due to two main challenges: a gap between folding relevant timescales (microseconds or above) and length of molecular dynamics simulations (typically tens to hundreds of nanoseconds), and difficulty in directly calculating spectroscopic observables from simulation configurations. This review is focused on recent advances in addressing these two challenges. We describe new methodology that allows simulating folding timescales with an emphasis on Markov State Models. We also review progress on modeling infrared, circular dichroism, and fluorescence spectroscopic signals from protein conformations. At last, we discuss a few studies that directly simulate time-resolved spectroscopy of temperature jump induced unfolding dynamics for a few small proteins. These studies not only provide direct validation of theoretical models, but also greatly improve our understanding of protein folding mechanisms by connecting ensemble averaged spectroscopic observables with atomistic protein conformations." @default.
- W1998978026 created "2016-06-24" @default.
- W1998978026 creator A5027393057 @default.
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- W1998978026 creator A5072406539 @default.
- W1998978026 creator A5075857216 @default.
- W1998978026 creator A5088189891 @default.
- W1998978026 date "2012-01-01" @default.
- W1998978026 modified "2023-10-02" @default.
- W1998978026 title "Bridging the Gap Between Optical Spectroscopic Experiments and Computer Simulations for Fast Protein Folding Dynamics" @default.
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