Investigation of protein unfolding and stability by computer simulation
van Gunsteren, Wilfred F. ; Hunenberger, P. H. ; Kovacs, H. ; Mark, A. E. ; Schiffer, Celia A.
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Keywords
Animals
Cattle
Chickens
Computer Simulation
Molecular Sequence Data
Muramidase
Pancreatin
Plant Proteins
*Protein Folding
Protein Structure, Secondary
Repressor Proteins
Surface-Active Agents
Trypsin Inhibitors
Viral Proteins
alpha-Amylases
Solvents
Simulations
Molecules
Protein unfolding
Dietary protein
Molecular dynamics
Biochemistry
Computer simulation
Amino Acids, Peptides, and Proteins
Biochemistry, Biophysics, and Structural Biology
Computer Sciences
Health Information Technology
Pharmacology, Toxicology and Environmental Health
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Abstract
Structural, dynamic and energetic properties of proteins in solution can be studied in atomic detail by molecular dynamics computer simulation. Protein unfolding can be caused by a variety of driving forces induced in different ways: increased temperature or pressure, change of solvent composition, or protein amino acid mutation. The stability and unfolding of four different proteins (bovine pancreatic trypsin inhibitor, hen egg white lysozyme, the surfactant protein C and the DNA-binding domain of the 434 repressor) have been studied by applying the afore-mentioned driving forces and also to some artificial forces. The results give a picture of protein (in)stability and possible unfolding pathways, and are compared to experimental data where possible.
Source
Philos Trans R Soc Lond B Biol Sci. 1995 Apr 29;348(1323):49-59. Link to article on publisher's site