Computational study of the Trp-cage miniprotein based on the ECEPP/3 force field
Lixin Zhan1, Jeff Z Y Chen, Wing-Ki Liu
1Department of Physics & Astronomy, University of Waterloo, Waterloo, Ontario, Canada N2L 3G1. lzhan@sciborg.uwaterloo.ca
Proteins
|November 10, 2006
Abstract:
Using a newly developed Monte Carlo global optimization method called basin paving, we have performed an ab initio computation for the structure of Trp-cage based on the ECEPP/3 force field in vacuo. The lowest energy minimum has been located. Its corresponding configuration is comparable to the native structure of Trp-cage (PDB code 1L2Y) with a backbone root mean square deviation of 2.24 A.


