Can simulations quantitatively predict peptide transfer free energies to urea solutions? Thermodynamic concepts and force field limitations

Journal of Physical Chemistry A

Volumn 115, Issue 23, 2011, Pages 6125-6136

  Horinek, Dominik ^a,b   Netz, Roland R ^a  

^a TECHNICAL UNIVERSITY OF MUNICH   (Germany)

^b UNIVERSITY OF REGENSBURG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

AIR/WATER INTERFACES; BULK PROPERTIES; BULK WATER; COMPUTATIONAL STUDIES; DIRECT MECHANISM; EXPERIMENTAL STUDIES; FORCE FIELDS; INDIRECT EFFECTS; MIXED SOLVENT; MODEL SYSTEM; NON-POLAR; NONPOLAR GROUPS; NUMERICAL STUDIES; OIL WATER INTERFACES; PEPTIDE CHAIN; PEPTIDE TRANSFER; PROTEIN SURFACE; QUANTITATIVE BINDING; RELATIVE IMPORTANCE; SOLVATION THERMODYNAMICS; THERMODYNAMIC DESCRIPTION; UREA SOLUTIONS;

BINDING ENERGY; DENATURATION; HYDROGEN BONDS; HYDROPHOBICITY; METABOLISM; PARAFFINS; PEPTIDES; SELF ASSEMBLED MONOLAYERS; THERMODYNAMIC PROPERTIES;

UREA;

PEPTIDE; UREA; WATER;

ARTICLE; CHEMISTRY; SOLUTION AND SOLUBILITY; THERMODYNAMICS;

PEPTIDES; SOLUTIONS; THERMODYNAMICS; UREA; WATER;

EID: 79959992889     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp1110086     Document Type: Article

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