Phys. Rev. E 76, 012901 (2007) [4 pages]

Improving an all-atom force field

Abstract

References

Citing Articles (2)

Download: PDF (102 kB) Buy this article Export: BibTeX or EndNote (RIS)

Sandipan Mohanty^*
John von Neumann Institut für Computing, Forschungszentrum Jülich, Jülich, Germany

U. H. E. Hansmann^†
Department of Physics, Michigan Technological University, Houghton, MI 49931, U.S.A and John von Neumann Institut für Computing, Forschungszentrum Jülich, Jülich, Germany

Received 14 March 2007; published 18 July 2007

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 β-sheet peptide, we propose incremental changes that improve the force field’s range of applicability.

URL:

http://link.aps.org/doi/10.1103/PhysRevE.76.012901

DOI:

10.1103/PhysRevE.76.012901

PACS:

87.15.Cc

^*Corresponding author. s.mohanty@fz-juelich.de

^†u.hansmann@fz-juelich.de, hansmann@mtu.edu

About | Terms and Conditions | Subscriptions | Search | Help

Use of the American Physical Society websites and journals implies that the user has read and agrees to our Terms and Conditions and any applicable Subscription Agreement. Physical Review®, Physical Review Letters®, Reviews of Modern Physics®, and Physical Review Special Topics® are trademarks of the American Physical Society.

Citation Search:

Phys. Rev. E 76, 012901 (2007) [4 pages]

Improving an all-atom force field