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856819

Ala-Ala-Ala

Synonym(s):

Tri-L-alanine

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About This Item

Empirical Formula (Hill Notation):
C9H17N3O4
CAS Number:
5874-90-8
Molecular Weight:
231.25
MDL number:
MFCD00025557
PubChem Substance ID:
329769402

SMILES string

C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(O)=O

InChI

1S/C9H17N3O4/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16/h4-6H,10H2,1-3H3,(H,11,13)(H,12,14)(H,15,16)/t4-,5-,6-/m0/s1

InChI key

BYXHQQCXAJARLQ-ZLUOBGJFSA-N

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Fabrizio Marinelli et al.
PLoS computational biology, 5(8), e1000452-e1000452 (2009-08-08)
Trp-cage is a designed 20-residue polypeptide that, in spite of its size, shares several features with larger globular proteins.Although the system has been intensively investigated experimentally and theoretically, its folding mechanism is not yet fully understood. Indeed, some experiments suggest
Kazuo Yamauchi et al.
Journal of magnetic resonance (San Diego, Calif. : 1997), 190(2), 327-332 (2007-12-07)
(17)O chemical shifts of Ala-Ala-Ala, with parallel and anti-parallel beta-sheet structures, are observed using a 930-MHz high-resolution solid-state NMR spectrometer. Ala-Ala-Ala serves as a model sheet-forming peptide because it can be easily prepared as either a parallel or an anti-parallel
Reinhard Schweitzer-Stenner
The journal of physical chemistry. B, 113(9), 2922-2932 (2009-02-27)
The conformational preference of individual amino acid residues in the unfolded state of peptides and proteins is the subject of a continuous debate. Research has mostly been focused on alanine, owing to its abundance in proteins and its relevance for
Wenfei Li et al.
The Journal of chemical physics, 130(21), 214108-214108 (2009-06-11)
Biomolecular systems are inherently hierarchic and many simulation methods that try to integrate atomistic and coarse-grained (CG) models have been proposed, which are called multiscale simulations. Here, we propose a new multiscale molecular dynamics simulation method which can achieve high
Kaicong Cai et al.
Physical chemistry chemical physics : PCCP, 11(40), 9149-9159 (2009-10-09)
A molecular mechanics (MM) force field-based empirical electrostatic potential map (MM map) for amide-I vibrations is developed with the aim of seeking a quick and reasonable approach to computing local mode parameters and their distributions in solution phase. Using N-methylacetamide
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