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The glass transition in proteins. (English) Zbl 1020.92003

Krause, Egon (ed.) et al., High performance computing in science and engineering ’02. Transactions of the High Performance Computing Center Stuttgart (HLRS) 2002. Proceedings of the 5th results and rewiew workshop, Stuttgart, Germany, September 30-October 1, 2002. Berlin: Springer. 503-511 (2003).
Summary: The temperature dependence of the internal dynamics of an isolated protein, bovine pancreatic trypsin inhibitor, is examined using normal mode analysis (NMA) and molecular dynamics (MD) simulation. It is found that this model exhibits marked anharmonic dynamics, at temperatures much lower than previously detected in proteins, as evidenced by departure from the harmonic model mean-square displacement. A new method for determining mean-square displacements from elastic incoherent neutron scattering experiments is demonstrated and it is found to be more accurate than the method currently used by experimentalists.
For the entire collection see [Zbl 1005.00046].

MSC:

92C05 Biophysics
92C40 Biochemistry, molecular biology
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