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Titolo:
Cross-checking of nanoelectrospray ionization mass spectrometry and computer simulation for the evaluation of the interaction strength of non-covalently bound enkephalins in solution
Autore:
Ishikawa, K; Nakamura, T; Koga, Y;
Indirizzi:
Natl Inst Mat & Chem Res, Higashi Ku, Tsukuba, Ibaraki 3058565, Japan NatlInst Mat & Chem Res Tsukuba Ibaraki Japan 3058565 aki 3058565, Japan
Titolo Testata:
JOURNAL OF MASS SPECTROMETRY
fascicolo: 8, volume: 36, anno: 2001,
pagine: 937 - 942
SICI:
1076-5174(200108)36:8<937:CONIMS>2.0.ZU;2-O
Fonte:
ISI
Lingua:
ENG
Soggetto:
MOLECULAR-DYNAMICS SIMULATIONS; ELECTROSPRAY-IONIZATION; LEU-ENKEPHALIN; NONCOVALENT INTERACTIONS; MET-ENKEPHALIN; COMPLEXES; PEPTIDES; PROTEIN; CONFORMATIONS; ANTIBIOTICS;
Keywords:
nanoelectrospray ionization mass spectrometry; non-covalent interaction; enkephalin; computer simulation;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Life Sciences
Physical, Chemical & Earth Sciences
Citazioni:
34
Recensione:
Indirizzi per estratti:
Indirizzo: Ishikawa, K Natl Inst Mat & Chem Res, Higashi Ku, Tsukuba, Ibaraki 3058565, Japan Natl Inst Mat & Chem Res Tsukuba Ibaraki Japan 3058565 Japan
Citazione:
K. Ishikawa et al., "Cross-checking of nanoelectrospray ionization mass spectrometry and computer simulation for the evaluation of the interaction strength of non-covalently bound enkephalins in solution", J MASS SPEC, 36(8), 2001, pp. 937-942

Abstract

Nanoelectrospray ionization mass spectrometry (nanoESI-MS) and computer simulation were applied to the characterization of non-covalent interactions of [Len(5)]-enkephalin (LE) and its optical isomers, [D-Tyr(1), Leu(5)]-enkephalin (Y-LE), [D-Phe(4), Leu(5)]-enkephalin (F-LE) and [D-Tyr(1), D-Phe4,Leu(5)]-enkephalin (YF-LE). The dimer formation tendencies of the optical isomers of LE were evaluated by nanoESI-MS using quadruply deuterated LE (H2N-Tyr-(2,2-d(2))Gly-(2,2-d(2))Gly-Phe-Leu-COOH, d(4)-LE) as an internal standard. The relative interaction strengths of the optical isomers of LE were estimated to be Y-LE < F-LE < LE < YF-LE. Geometry optimization calculations were performed for interactions in vacuo and in water using a semi-empirical SCF method (PM3). The initial coordinate of the dimer structure of LEwas taken from that obtained from single-crystalline x-ray diffraction analysis. Estimates of the interaction strengths of the dimer complexes were based on the heats of formation of a dimer complex (H-d) and the corresponding monomers (H-m) using the equation <Delta>H = H-d - 2H(m). The values of DeltaH obtained from the calculations for interactions in water decreased in the order Y-LE > F-LE > LE > YF-LE. Since the smaller values of DeltaH correspond to stronger interactions between peptides, the results from computer simulations were qualitatively consistent with those obtained from the nanoESI experiments. The possibility of cross-checking these independent techniques was demonstrated using medium-sized molecules of biological importance. The agreement of the results from the two techniques suggested that nanoESI experiments, at least qualitatively, reflected the relative interaction strengths of non-covalently bound enkephalins in aqueous solution. Copyright (C) 2001 John Wiley & Sons, Ltd.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 06/04/20 alle ore 01:58:30