Proteins in solution fold in time scales ranging from microseconds to seconds. A computational approach to folding that should work, in principle, is to use an atom-based model for the potential energy (force field) and to solve the time- discretized Newton equation of motion (molecular dynamics, MD [1]) from a dena- tured conformer to the native state in the presence of the appropriate solvent.
Caflisch A., Paci E. (2008). Molecular Dynamics Simulations to Study Protein Folding and Unfolding. Weinheim : WILEY-VCH Verlag GmbH & Co [10.1002/9783527619498.ch32].
Molecular Dynamics Simulations to Study Protein Folding and Unfolding
Paci E.
2008
Abstract
Proteins in solution fold in time scales ranging from microseconds to seconds. A computational approach to folding that should work, in principle, is to use an atom-based model for the potential energy (force field) and to solve the time- discretized Newton equation of motion (molecular dynamics, MD [1]) from a dena- tured conformer to the native state in the presence of the appropriate solvent.File in questo prodotto:
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