A new computer program, DISCO, running under Windows, has been developed under the project CSA98P22 falling within theCompetitive Support Activities initiative launched within the EU 4th Framework Programme. DISCO allows the calculation of thestepwise acid dissociation constants of polyprotic molecules in water and in complex media (i.e., biofluids, etc.) from nuclearmagnetic resonance (NMR) data (chemical shifts) by means of two derivative-free methods: Pit-mapping and Simplex. DISCOperformances were tested using simulated—unaffected by experimental error—data sets, for systems having up to seven equilibriumconstants and experimental NMR data of spermine, 6-monofluorospermine, and 6,6-difluorospermine, dissolved in D2O and inphysiological solution (D2O/NaCl). Results demonstrated that (i) DISCO enables the determination of pKA values with high precisioneven when small-sized raw data sets are employed, when chemical shifts are measured with low precision (the usual conditionin biofluids due to the impossibility to obtain narrow line shape), and when the guess solution, necessary as an initial step of themathematical iterative process, is fixed within a large interval of variation; (ii) DISCO always converges to the root; (iii) DISCOpermits the calculation of pKA values which lie within the observed pH range, independent of the narrowness of the pH range.

DISCO - a general computer program for the computation of acid dissociation constants of polyprotic molecules in water and biological fluids from nuclear magnetic resonance data: application to polyamines / F., Renieri; C., Guillou; Frassineti, Chiara; S., Ghelli. - In: ANALYTICAL BIOCHEMISTRY. - ISSN 0003-2697. - STAMPA. - 319:2(2003), pp. 179-194. [10.1016/S0003-2697(03)00300-2]

DISCO - a general computer program for the computation of acid dissociation constants of polyprotic molecules in water and biological fluids from nuclear magnetic resonance data: application to polyamines.

FRASSINETI, Chiara;
2003

Abstract

A new computer program, DISCO, running under Windows, has been developed under the project CSA98P22 falling within theCompetitive Support Activities initiative launched within the EU 4th Framework Programme. DISCO allows the calculation of thestepwise acid dissociation constants of polyprotic molecules in water and in complex media (i.e., biofluids, etc.) from nuclearmagnetic resonance (NMR) data (chemical shifts) by means of two derivative-free methods: Pit-mapping and Simplex. DISCOperformances were tested using simulated—unaffected by experimental error—data sets, for systems having up to seven equilibriumconstants and experimental NMR data of spermine, 6-monofluorospermine, and 6,6-difluorospermine, dissolved in D2O and inphysiological solution (D2O/NaCl). Results demonstrated that (i) DISCO enables the determination of pKA values with high precisioneven when small-sized raw data sets are employed, when chemical shifts are measured with low precision (the usual conditionin biofluids due to the impossibility to obtain narrow line shape), and when the guess solution, necessary as an initial step of themathematical iterative process, is fixed within a large interval of variation; (ii) DISCO always converges to the root; (iii) DISCOpermits the calculation of pKA values which lie within the observed pH range, independent of the narrowness of the pH range.
2003
319
2
179
194
DISCO - a general computer program for the computation of acid dissociation constants of polyprotic molecules in water and biological fluids from nuclear magnetic resonance data: application to polyamines / F., Renieri; C., Guillou; Frassineti, Chiara; S., Ghelli. - In: ANALYTICAL BIOCHEMISTRY. - ISSN 0003-2697. - STAMPA. - 319:2(2003), pp. 179-194. [10.1016/S0003-2697(03)00300-2]
F., Renieri; C., Guillou; Frassineti, Chiara; S., Ghelli
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11380/16378
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