Computational study of the Trp‐cage miniprotein based on the ECEPP/3 force field | Zendy

Zhan Lixin | Zendy; Chen Jeff Z. Y. | Zendy; Liu WingKi | Zendy

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Computational study of the Trp‐cage miniprotein based on the ECEPP/3 force field

Author(s) -

Zhan Lixin,

Chen Jeff Z. Y.,

Liu WingKi

Publication year - 2006

Publication title -

proteins: structure, function, and bioinformatics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.699

H-Index - 191

eISSN - 1097-0134

pISSN - 0887-3585

DOI - 10.1002/prot.21157

Subject(s) - force field (fiction) , cage , monte carlo method , computation , ab initio , computational chemistry , statistical physics , physics , chemistry , computer science , algorithm , mathematics , statistics , artificial intelligence , combinatorics , quantum mechanics

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 Å. Proteins 2007. © 2006 Wiley‐Liss, Inc.

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