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BPPred: A Web‐based computational tool for predicting biophysical parameters of proteins
Author(s) -
Geierhaas Christian D.,
Nickson Adrian A.,
LindorffLarsen Kresten,
Clarke Jane,
Vendruscolo Michele
Publication year - 2007
Publication title -
protein science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 3.353
H-Index - 175
eISSN - 1469-896X
pISSN - 0961-8368
DOI - 10.1110/ps.062383807
Subject(s) - radius of gyration , folding (dsp implementation) , protein folding , molecular dynamics , statistical physics , accessible surface area , computer science , exploit , biological system , gyration , process (computing) , surface (topology) , physics , chemistry , mathematics , computational chemistry , biology , engineering , computer security , geometry , nuclear magnetic resonance , electrical engineering , operating system , polymer
We exploit the availability of recent experimental data on a variety of proteins to develop a Web‐based prediction algorithm (BPPred) to calculate several biophysical parameters commonly used to describe the folding process. These parameters include the equilibrium m ‐values, the length of proteins, and the changes upon unfolding in the solvent‐accessible surface area, in the heat capacity, and in the radius of gyration. We also show that the knowledge of any one of these quantities allows an estimate of the others to be obtained, and describe the confidence limits with which these estimations can be made. Furthermore, we discuss how the kinetic m ‐values, or the Beta Tanford values, may provide an estimate of the solvent‐accessible surface area and the radius of gyration of the transition state for protein folding. Taken together, these results suggest that BPPred should represent a valuable tool for interpreting experimental measurements, as well as the results of molecular dynamics simulations.