Protein structure prediction by tempering spatial constraints
The probability to predict correctly a protein structure can be enhanced through introduction of spatial constraints - Either from NMR experiments or from homologous structures. However, the additional constraints lead often to new local energy minima and worse sampling efficiency in simulations. In this work, we present a new parallel tempering variant that alleviates the energy barriers resulting from spatial constraints and therefore yields to an enhanced sampling in structure prediction simulations. © Springer Science+Business Media, Inc. 2005.
Journal of Computer-Aided Molecular Design
Protein structure prediction by tempering spatial constraints.
Journal of Computer-Aided Molecular Design,
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