Abstract:
:Here we study the effects of many-body interactions on rate and mechanism in protein folding by using the results of molecular dynamics simulations on numerous coarse-grained Calpha-model single-domain proteins. After adding three-body interactions explicitly as a perturbation to a Gō-like Hamiltonian with native pairwise interactions only, we have found (i) a significantly increased correlation with experimental phi values and folding rates, (ii) a stronger correlation of folding rate with contact order, matching the experimental range in rates when the fraction of three-body energy in the native state is approximately 20%, and (iii) a considerably larger amount of three-body energy present in chymotripsin inhibitor than in the other proteins studied.
journal_name
Proc Natl Acad Sci U S Aauthors
Ejtehadi MR,Avall SP,Plotkin SSdoi
10.1073/pnas.0403486101keywords:
subject
Has Abstractpub_date
2004-10-19 00:00:00pages
15088-93issue
42eissn
0027-8424issn
1091-6490pii
0403486101journal_volume
101pub_type
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