Sökning: L773:1097 0134 OR L773:0887 3585
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A simplified amino ...
A simplified amino acid potential for use in structure predictions of proteins
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- Wallqvist, A. (författare)
- Lund University,National Cancer Institute at Frederick
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- Ullner, M. (författare)
- Lund University,Lunds universitet,Beräkningskemi,Enheten för fysikalisk och teoretisk kemi,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Computational Chemistry,Physical and theoretical chemistry,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH
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(creator_code:org_t)
- Wiley, 1994
- 1994
- Engelska 14 s.
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Ingår i: Proteins: Structure, Function and Bioinformatics. - : Wiley. - 0887-3585 .- 1097-0134. ; 18:3, s. 267-280
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http://dx.doi.org/10...
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Abstract
Ämnesord
Stäng
- A simplified description and a corresponding force field for polypeptides is introduced. Each amino acid residue is reduced to one interaction site, representing the backbone, and one or two side chain sites depending on its size and complexity. Site–site interactions are parameterized after a hydrophobicity criterium. The treatment of backbone sites is in addition designed to reproduce typical polypeptide hydrogen bonding patterns, as well as yielding conformations in accord with the allowed ϕ and ψ angles through an effective angle potential. There are no explicit charges in the model. The derived energy functions, which are based on thermodynamic data and sterical consideration of allowed backbone conformations, correspond to the introduction of an effective potential. The model is tested on two small proteins, avian pancreatic polypeptide and a parathyroid hormone‐related protein, by simulating folding from an initially extended state using Monte Carlo methods. The reduced amino acid description is able to satisfactorily reproduce the experimentally determined native structures.
Ämnesord
- NATURVETENSKAP -- Biologi -- Biofysik (hsv//swe)
- NATURAL SCIENCES -- Biological Sciences -- Biophysics (hsv//eng)
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Nyckelord
- avian pancreatic polypeptide
- effective backbone interactions
- folding
- hydrophobicity
- Monte Carlo
- parathyroid hormone‐related protein
Publikations- och innehållstyp
- art (ämneskategori)
- ref (ämneskategori)
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