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Protein‐folding simulations in generalized ensembles
Author(s) -
Hansmann Ulrich H. E.
Publication year - 2002
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.10352
Subject(s) - chemistry , folding (dsp implementation) , protein folding , peptide , protein secondary structure , molecular dynamics , computational chemistry , crystallography , biochemistry , engineering , electrical engineering
We demonstrate that modern simulation techniques such as the generalized‐ensemble approach allow one to study secondary structure formation and folding in peptides and small proteins. Two systems are investigated. For the simple artificial peptide, Ala 10 ‐Gly 5 ‐Ala 10 , we research the relation between helix formation and folding. The 36‐residue villin headpiece peptide HP‐36 is used to study the structure prediction of proteins with our techniques. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2002