Elevated temperature unfolding simulations

The most widely used approach by far, however, is elevated temperature unfolding simulations, which are discussed in more detail below. 

The use of elevated temperature to expedite the unfolding of a protein on a timescale accessible by computational methods appeared in the early 

The most successful use of high-temperature MD is in combination with experimental validation to confirm the states and pathways identified are valid. The unfolding pathway has been shown to generate experimentally comparable results for many proteins, including 

---

T. Wang and R.C.Wade,/. C/ am. T/ eory Comp r., 3,1476 (2007). On theUseof Elevated Temperature in Simulations to Study Protein Unfolding Mechanisms. 

The first, CLN025, was refolded from a partially unfolded conformation obtained through forced unfolding simulations, and the second refolded from putative TS structures generated by elevated temperature simulations. Although the -hairpin from protein G successfully refolded through an initial hydrophobic collapse, that of CLN025 misfolded to an unstable hairpin-like state. ... 

---