Can the Stability of Protein Mutants Be Predicted by Free-Energy Calculations

Yunyu, S, Mark, AE, Wang, CX, Huang, FH, Berendsen, Hjc and Vangunsteren, WF (1993) Can the Stability of Protein Mutants Be Predicted by Free-Energy Calculations. Protein Engineering, 6 3: 289-295. doi:10.1093/protein/6.3.289


Author Yunyu, S
Mark, AE
Wang, CX
Huang, FH
Berendsen, Hjc
Vangunsteren, WF
Title Can the Stability of Protein Mutants Be Predicted by Free-Energy Calculations
Journal name Protein Engineering   Check publisher's open access policy
ISSN 0269-2139
Publication date 1993-04-01
Year available 1993
Sub-type Article (original research)
DOI 10.1093/protein/6.3.289
Open Access Status Not yet assessed
Volume 6
Issue 3
Start page 289
End page 295
Total pages 7
Place of publication OXFORD
Publisher OXFORD UNIV PRESS UNITED KINGDOM
Language eng
Abstract The use of free energy simulation techniques in the study of protein stability 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 sensitive 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 undermine the reliability are discussed.
Keyword Free Energy
Molecular Dynamics
Protein Stability
Subtilisin
Simulation Analysis
T4 Lysozyme
Complexes
Mutation
Dynamics
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status Unknown

Document type: Journal Article
Sub-type: Article (original research)
Collection: ResearcherID Downloads - Archived
 
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