Temperature and Guanidine Hydrochloride Effects on the Folding Thermodynamics of WW Domain and Variants | Zendy

Meng Qin | Zendy; Natalia A. Denesyuk | Zendy; Zhenxing Liu | Zendy; Wei Wang | Zendy; D. Thirumalai | Zendy

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Temperature and Guanidine Hydrochloride Effects on the Folding Thermodynamics of WW Domain and Variants

Author(s) -

Meng Qin,

Natalia A. Denesyuk,

Zhenxing Liu,

Wei Wang,

D. Thirumalai

Publication year - 2021

Publication title -

the journal of physical chemistry b

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.864

H-Index - 392

eISSN - 1520-6106

pISSN - 1520-5207

DOI - 10.1021/acs.jpcb.1c06340

Subject(s) - guanidine , folding (dsp implementation) , chemistry , hydrochloride , protein folding , thermodynamics , domain (mathematical analysis) , atom (system on chip) , crystallography , physics , computer science , biochemistry , mathematics , mathematical analysis , embedded system , electrical engineering , engineering

We used simulations based on an all-atom Go model to calculate the folding temperatures ( T f s) and free energies (Δ G s) of two variants of the WW domain, which is a small all-β-sheet protein. The results, without adjusting any parameter , are in good agreement with experiments, thus validating the simulations. We then used the molecular transfer model to predict the changes in the Δ G s and T f s as the guanidine hydrochloride concentration is varied. The predictions can be readily tested in experiments.

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