Validation of the GROMOS 54A7 force field regarding mixed α/β-peptide molecules

Helvetica Chimica Acta

Volumn 95, Issue 12, 2012, Pages 2562-2577

  Wang, Dongqi ^a   Freitag, Fabian ^a   Gattin, Zrinka ^a   Haberkern, Hannah ^a   Jaun, Bernhard ^a   Siwko, Magdalena ^a   Vyas, Rounak ^a   Vangunsteren, Wilfred F ^a   Dolenc, Jožica ^a  

^a ETH ZURICH   (Switzerland)

Author keywords

Hairpin; Helices; Hydrogen bonds; Molecular dynamics calculations; Nuclear Overhauser effect (NOE)

Indexed keywords

HYDROGEN BONDS; MOLECULAR DYNAMICS; NUCLEAR MAGNETIC RESONANCE; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PEPTIDES;

CONFORMATIONAL ENSEMBLE; CONFORMATIONAL SAMPLINGS; HAIRPIN; HELICES; MOLECULAR DYNAMICS CALCULATION; MOLECULAR DYNAMICS SIMULATIONS; NUCLEAR OVERHAUSER EFFECTS; STRUCTURE REFINEMENTS;

CONFORMATIONS;

ALPHA AMINO ACID; BETA AMINO ACID; HEPTAPEPTIDE; METHANOL;

ARTICLE; CHEMICAL MODEL; CHEMICAL PARAMETERS; HYDROGEN BOND; MOLECULAR DYNAMICS; NUCLEAR OVERHAUSER EFFECT; PRIORITY JOURNAL; PROTEIN CONFORMATION; PROTEIN SECONDARY STRUCTURE; PROTON NUCLEAR MAGNETIC RESONANCE; SIMULATION; VALIDATION STUDY;

EID: 84872838664     PISSN: 0018019X     EISSN: 15222675     Source Type: Journal    
DOI: 10.1002/hlca.201200534     Document Type: Article

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