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- W2000677538 abstract "The OPEP coarse-grain protein force field has been shown to provide very good results for folding small soluble proteins, using MD and REMD [1]. However no systematic study of the energy landscapes generated by this force field has been done. Such a study could enable the identification of non-native low-lying energy minima, whose presence in the potential energy landscapes could lead to kinetic traps, significantly slowing down the folding process, or even for some systems leads to the detection of non-native states of lowest free energy minima. The energy terms of the force field can then be re-optimized to create a more energy landscape.Here, we investigate the properties of OPEP-based energy landscapes with GMIN [2], a basin-hopping technique [3] to locate global free energy minima.[1] Chebaro Y.; Pasquali S.; Derreumaux P. The Coarse-Grained OPEP Force Field for Non-Amyloid and Amyloid Proteins The Journal of Physical Chemistry B 2012, 116, 8741−8752.[2] Wales D.J., GMIN: a program for basin-hopping global optimisation. http://www.wales.ch.cam.ac.uk/software.html.[3] Li Z., Scheraga, H.A. Monte Carlo-minimization approach to the multiple-minima problem in protein folding Proc. Natl. Acad. Sci. U.S.A. 84, 6611 (1987)." @default.
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- W2000677538 date "2014-01-01" @default.
- W2000677538 modified "2023-09-24" @default.
- W2000677538 title "Wide Exploration of OPEP Protein Energy Landscapes using Advanced Monte Carlo Methods" @default.
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