Osmolyte mols. can be classified in two different groups with respect to their effect on protein stability: osmoprotectants, which stabilize the protein or peptide folded state, and denaturants, which favor the denatured state. Mech. unfolding free energy of a model peptide has been obtained from umbrella sampling and weighted histogram anal. method, and the effect of four different osmolytes on the free energy difference between the folded and the denatured state have been calcd. The obsd. trend mirrors the expected behavior of the studied osmolytes and unfolding pathways anal. allows an insight in the osmolyte action mechanism.
Modelling the effect of osmolytes on peptide mechanical unfolding / S. Pieraccini, S. Conti, S. Chaurasia, M. Sironi. - In: CHEMICAL PHYSICS LETTERS. - ISSN 0009-2614. - 578(2013), pp. 138-143. [10.1016/j.cplett.2013.06.008]
Modelling the effect of osmolytes on peptide mechanical unfolding
S. PieracciniPrimo
;S. ChaurasiaPenultimo
;M. SironiUltimo
2013
Abstract
Osmolyte mols. can be classified in two different groups with respect to their effect on protein stability: osmoprotectants, which stabilize the protein or peptide folded state, and denaturants, which favor the denatured state. Mech. unfolding free energy of a model peptide has been obtained from umbrella sampling and weighted histogram anal. method, and the effect of four different osmolytes on the free energy difference between the folded and the denatured state have been calcd. The obsd. trend mirrors the expected behavior of the studied osmolytes and unfolding pathways anal. allows an insight in the osmolyte action mechanism.
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