Improving an all-atom force field.
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.
Mohanty
Sandipan
S
John von Neumann Institut für Computing, Forschungszentrum Jülich, Jülich, Germany. s.mohanty@fz-juelich.de
Hansmann
U H E
UH
D003198:Computer Simulation; D008956:Models, Chemical; D008958:Models, Molecular; D011487:Protein Conformation; D017510:Protein Folding; D011506:Proteins / Q000737:chemistry* / Q000648:ultrastructure*; D013314:Stress, Mechanical
D011506:Proteins