Journal Article

FZJ-2013-02978

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Symmetrization of the AMBER and CHARMM force fields

Strodel, B.FZJ* ; Khalili, M. ; Trygubenko, S. ; Fejer, S. N. ; Wales, D. J. ; Małolepsza, E. (Corresponding author)

2010
Wiley New York, NY [u.a.]

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Please use a persistent id in citations: doi:10.1002/jcc.21425

Abstract: The AMBER and CHARMM force fields are analyzed from the viewpoint of the permutational symmetry of the potential for feasible exchanges of identical atoms and chemical groups in amino and nucleic acids. In each case, we propose schemes for symmetrizing the potentials, which greatly facilitate the bookkeeping associated with constructing kinetic transition networks via geometry optimization.

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Contributing Institute(s):

1. Strukturbiochemie (ICS-6)

Research Program(s):

1. 452 - Structural Biology (POF2-452) (POF2-452)

Appears in the scientific report 2013

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Database coverage:
; JCR ; NCBI Molecular Biology Database ; Nationallizenz ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection ; Zoological Record

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