Journal Article

PreJuSER-59996

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Improving an all-atom force field

Mohanty, S.FZJ* ; Hansmann, U. H. E.FZJ*

2007
APS College Park, Md.

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Please use a persistent id in citations: http://hdl.handle.net/2128/9229  doi:10.1103/PhysRevE.76.012901

Abstract: Experimentally well-characterized proteins that are small enough to be computationally tractable provide useful information for refining existing all-atom force fields. This is used by us for reparametrizing a recently developed all-atom force field. Relying on high statistics parallel tempering simulations of a designed 20 residue beta-sheet peptide, we propose incremental changes that improve the force field's range of applicability.

Keyword(s): J

Note: Record converted from VDB: 12.11.2012

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Contributing Institute(s):

1. John von Neumann - Institut für Computing (NIC)

Research Program(s):

1. Scientific Computing (P41)

Appears in the scientific report 2007

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