Improving an all-atom force field
Document Type
Article
Publication Date
7-18-2007
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 β -sheet peptide, we propose incremental changes that improve the force field's range of applicability. © 2007 The American Physical Society.
Publication Title
Physical Review E - Statistical, Nonlinear, and Soft Matter Physics
Recommended Citation
Mohanty, S.,
&
Hansmann, U.
(2007).
Improving an all-atom force field.
Physical Review E - Statistical, Nonlinear, and Soft Matter Physics,
76(1).
http://doi.org/10.1103/PhysRevE.76.012901
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/10076