Are many-body effects important in protein folding?

Citation
A. Van Der Vaart et al., Are many-body effects important in protein folding?, J PHYS CH B, 104(40), 2000, pp. 9554-9563
Citations number
52
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF PHYSICAL CHEMISTRY B
ISSN journal
15206106 → ACNP
Volume
104
Issue
40
Year of publication
2000
Pages
9554 - 9563
Database
ISI
SICI code
1520-6106(20001012)104:40<9554:AMEIIP>2.0.ZU;2-3
Abstract
In this article we investigate the importance of many-body and nonclassical effects, such as polarization and charge transfer, on the folding of the b etanova protein. Our calculations show that these effects are crucial in st abilization of the system. Moreover, both polarization and charge transfer significantly alter the charge distribution of the system. Our detailed stu dy shows that these fluctuations in charge are solely dependent on the loca l environment and not on the overall fold of the protein. Moreover, the con tributions of polarization and charge transfer are roughly constant during the protein folding process. This means that the folding driving force is l argely determined by the electrostatic energy. Our findings indicate that t he folding of betanova can be accurately described by effective two-body po tentials, despite the absence of explicit polarization and charge transfer in these models.