On the use of a supramolecular coarse-grained model for the solvent in simulations of the folding equilibrium of an octa-β-peptide in MeOH and H2O

Helvetica Chimica Acta

Volumn 97, Issue 12, 2014, Pages 1591-1605

  Huang, Wei ^b   Hansen, Niels ^a   Van Gunsteren, Wilfred F ^b  

^a UNIVERSITY OF STUTTGART   (Germany)

^b ETH ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

BIOMOLECULES; MOLECULAR DYNAMICS; SOLVENTS;

COARSE GRAINED MODELS; COARSE GRAINING; COARSE-GRAINED; CONFORMATIONAL EQUILIBRIUM; CONFORMATIONAL SPACE; FOLDING TRANSITION; MOLECULAR DYNAMICS SIMULATIONS; NONBONDED INTERACTION;

PEPTIDES;

COARSE GRAINED SOLVENT; METHANOL; SOLVENT; UNCLASSIFIED DRUG; WATER;

ALGORITHM; AQUEOUS SOLUTION; ARTICLE; CHEMICAL STRUCTURE; CHIRALITY; CRYSTAL STRUCTURE; DIPOLE; HYDROGEN BOND; MECHANICAL TORSION; MOLECULAR DYNAMICS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; NUCLEAR OVERHAUSER EFFECT; SIMULATION;

EID: 84918525078     PISSN: 0018019X     EISSN: 15222675     Source Type: Journal    
DOI: 10.1002/hlca.201400219     Document Type: Article

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