The Effect of the Initial Water of Hydration on the Energetics, Structures, and H/D Exchange Mechanism of a Family of Pentapeptides: An Experimental and Theoretical Study

Journal of the American Chemical Society

Volumn 125, Issue 45, 2003, Pages 13768-13775

  Wyttenbach, Thomas ^a   Paizs, Béla ^b   Barran, Perdita ^a,d   Breci, Linda ^c   Liu, Dengfeng ^a   Suhai, Sándor ^b   Wysocki, Vicki H ^c   Bowers, Michael T ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b GERMAN CANCER RESEARCH CENTER DKFZ   (Germany)

^c University of Arizona   (United States)

^d UNIVERSITY OF EDINBURGH   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

DEUTERIUM; HEAVY WATER; HYDRATION; HYDROGEN; ION EXCHANGE; POTENTIAL ENERGY; WATER;

SOLVATION STRUCTURES;

POLYPEPTIDES;

DEUTERIUM OXIDE; PENTAPEPTIDE; PEPTIDE; SODIUM CHLORIDE; WATER;

ARTICLE; CALCULATION; CHEMICAL ANALYSIS; CHEMICAL BOND; CHEMICAL INTERACTION; CHEMICAL STRUCTURE; CONFORMATIONAL TRANSITION; DENSITY FUNCTIONAL THEORY; ELECTRIC POTENTIAL; ENERGY; ENERGY TRANSFER; GAS; HYDRATION; ION TRANSPORT; MEASUREMENT; MOLECULAR MECHANICS; MOLECULAR MODEL; PROTON TRANSPORT; QUANTITATIVE ANALYSIS; SOLVATION; STRUCTURE ANALYSIS; TECHNIQUE; TEMPERATURE DEPENDENCE; THEORETICAL MODEL;

DEUTERIUM EXCHANGE MEASUREMENT; HYDROGEN BONDING; KINETICS; MASS SPECTROMETRY; MODELS, MOLECULAR; OLIGOPEPTIDES; WATER;

EID: 0242407238     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja037204a     Document Type: Article

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52. + amide hydrogens. See Results section.
53. The three mass spectra in Figure 5 are considered very similar: all spectra show peaks in a mass range of ∼100 amu and none exhibit a bimodal distribution. Note that a small change in ΔG° of 1 kcal/mol yields a change in the relative intensity of two adjacent peaks of more than a factor of 5.