Protein structure prediction by tempering spatial constraints
Document Type
Article
Publication Date
8-2005
Department
Department of Physics
Abstract
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.
Publication Title
Journal of Computer-Aided Molecular Design
Recommended Citation
Gront, D.,
Kolinski, A.,
&
Hansmann, U.
(2005).
Protein structure prediction by tempering spatial constraints.
Journal of Computer-Aided Molecular Design,
19(8), 603-608.
http://doi.org/10.1007/s10822-005-9016-0
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/4912
