CAN THE STABILITY OF PROTEIN MUTANTS BE PREDICTED BY FREE-ENERGY CALCULATIONS

Authors
YUNYU S MARK AE WANG CX HUANG FH BERENDSEN HJC VANGUNSTEREN WF
Citation
S. Yunyu et al., CAN THE STABILITY OF PROTEIN MUTANTS BE PREDICTED BY FREE-ENERGY CALCULATIONS, Protein engineering, 6(3), 1993, pp. 289-295
Citations number
35
Categorie Soggetti
Biology
Journal title
Protein engineering → ACNP
ISSN journal
02692139
Volume
6
Issue
3
Year of publication
1993
Pages
289 - 295
Database
ISI
SICI code
0269-2139(1993)6:3<289:CTSOPM>2.0.ZU;2-Y
Abstract
The use of free energy simulation techniques in the study of protein s tability is critically evaluated. Results from two simulations of the thermostability mutation Asn218 to Ser218 in Subtilisin are presented. It is shown that components of the free energy change can be highly s ensitive to the computational details of the simulation leading to the conclusion that free energy calculations cannot currently be used to reliably predict protein stability. The different factors that undermi ne the reliability are discussed.